NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	0.0035	A	0.9595
3125	3.2	62.04	B	0.9595
3105	3.221	0.2031	A	0.9595
3105	3.221	132.4	B	0.9595
3098	3.228	0.5672	A	0.9595
3098	3.228	175.1	B	0.9595
3090	3.236	3.765	B	0.9595
3090	3.236	0.4094	A	0.9595
3086	3.241	0.0292	A	0.9595
3085	3.242	26.71	B	0.9595
3082	3.245	24.64	B	0.9595
3081	3.246	0.1045	A	0.9595
3077	3.25	0.1141	A	0.9595
3077	3.25	8.524	B	0.9595
3057	3.271	0.7806	A	0.9595
3057	3.271	154.7	B	0.9595
3039	3.29	0.2889	A	0.9595
3039	3.29	267.8	B	0.9595
3038	3.292	0.0007	A	0.9595
3038	3.292	30.87	B	0.9595
3036	3.293	100.2	B	0.9595
3036	3.293	0.9139	A	0.9595
1578	6.336	0.4386	A	0.9523
1577	6.341	103.4	B	0.9523
1569	6.375	0.0942	A	0.9523
1562	6.403	0.1402	A	0.9523
1560	6.41	240.8	B	0.9523
1550	6.45	247.4	B	0.9523
1547	6.463	0.5979	A	0.9523
1544	6.475	382	B	0.9523
1539	6.496	0.1874	A	0.9523
1539	6.498	364.3	B	0.9523
1529	6.542	1.026	A	0.9523
1525	6.557	1224	B	0.9523
1509	6.628	559.8	B	0.9523
1502	6.657	0.0001	A	0.9523
1486	6.731	0.3681	A	0.9523
1483	6.744	192.2	B	0.9523
1472	6.793	0.0009	A	0.9523
1466	6.821	233.5	B	0.9523
1460	6.85	234.7	B	0.9523
1456	6.867	1.768	B	0.9523
1451	6.893	0.005	A	0.9523
1445	6.919	0.0832	A	0.9523
1440	6.942	17.13	B	0.9523
1427	7.006	2.064	A	0.9523
1416	7.061	154.3	B	0.9523
1416	7.062	0.4017	A	0.9523
1394	7.172	0.0004	A	0.9523
1380	7.245	3.481	B	0.9523
1372	7.286	1.03	A	0.9523
1369	7.302	14.42	B	0.9523
1364	7.333	0.0959	A	0.9523
1352	7.396	130	B	0.9523
1345	7.437	0.1836	A	0.9523
1339	7.466	208.5	B	0.9523
1339	7.467	0.0797	A	0.9523
1320	7.575	0.7427	A	0.9523
1319	7.582	24.44	B	0.9523
1309	7.639	0.0661	A	0.9523
1309	7.641	58.7	B	0.9523
1304	7.671	0.9705	A	0.9523
1303	7.672	101.8	B	0.9523
1298	7.703	64.05	B	0.9523
1292	7.738	117.6	B	0.9523
1290	7.752	0.8006	A	0.9523
1270	7.874	0.7633	A	0.9523
1268	7.885	611.1	B	0.9523
1258	7.949	0.432	A	0.9523
1253	7.979	0.4371	A	0.9523
1249	8.005	206.9	B	0.9523
1233	8.11	904.3	B	0.9523
1233	8.111	0.189	A	0.9523
1223	8.174	1514	B	0.9523
1212	8.251	0.0003	A	0.9523
1210	8.268	496.8	B	0.9523
1208	8.277	0	A	0.9523
1199	8.339	125.6	B	0.9523
1181	8.468	0.0195	A	0.9523
1178	8.491	122.3	B	0.9523
1175	8.514	0.3218	A	0.9523
1167	8.569	2.059	B	0.9523
1157	8.644	0.0398	A	0.9523
1125	8.886	54.41	B	0.9523
1117	8.951	0.6217	A	0.9523
1103	9.066	44.93	B	0.9523
1102	9.075	0.102	A	0.9523
1099	9.101	4.641	B	0.9523
1091	9.164	217	B	0.9523
1090	9.177	0.095	A	0.9523
1087	9.203	27.96	B	0.9523
1067	9.368	8.028	A	0.9523
1060	9.438	0.7674	A	0.9563
1053	9.497	25.75	B	0.9563
1040	9.617	1.14	A	0.9563
1025	9.752	311.3	B	0.9563
1010	9.903	13.55	A	0.9563
1007	9.93	10.47	B	0.9563
985.4	10.15	187.9	B	0.9563
980.8	10.2	2.905	A	0.9563
955.5	10.47	0.1111	B	0.9563
955.4	10.47	0.1056	A	0.9563
942.9	10.61	1.72	A	0.9563
942.5	10.61	1.374	B	0.9563
934.1	10.71	0.4201	B	0.9563
933.6	10.71	0.1211	A	0.9563
914.5	10.94	2.969	A	0.9563
914.3	10.94	0.0273	B	0.9563
909.7	10.99	2.636	A	0.9563
882.1	11.34	23.33	B	0.9563
857.2	11.67	0.1795	B	0.9563
852.1	11.74	79.34	B	0.9563
850.6	11.76	8.892	A	0.9563
849.2	11.78	8.434	A	0.9563
847.2	11.8	3.591	A	0.9563
846.5	11.81	7.929	B	0.9563
841	11.89	1.75	B	0.9563
839.2	11.92	0.0083	A	0.9563
835	11.98	5.216	A	0.9563
830.9	12.04	3.754	B	0.9563
827.6	12.08	4.401	A	0.9563
808.9	12.36	0.6667	B	0.9563
807.1	12.39	0.3198	A	0.9563
796.6	12.55	23.77	B	0.9563
781.3	12.8	0.2068	B	0.9563
774.5	12.91	2.518	A	0.9563
773.6	12.93	60.28	A	0.9563
769.9	12.99	59.77	B	0.9563
753.2	13.28	1.235	B	0.9563
748.7	13.36	49.25	A	0.9563
742.1	13.48	0.7302	A	0.9563
740.6	13.5	1.476	B	0.9563
738.4	13.54	127.8	A	0.9563
731.5	13.67	2.054	B	0.9563
728.3	13.73	10.57	A	0.9563
724.6	13.8	26.91	A	0.9563
721.6	13.86	0.6095	B	0.9563
710.2	14.08	0.3788	A	0.9563
703.7	14.21	1.343	B	0.9563
691.6	14.46	0.1965	B	0.9563
681.4	14.67	0.0433	A	0.9563
677	14.77	5.205	A	0.9563
664.4	15.05	2.891	B	0.9563
658.8	15.18	0.4739	B	0.9563
642.6	15.56	0.4155	A	0.9563
642.2	15.57	21.93	B	0.9563
633	15.8	0.08	A	0.9563
621.1	16.1	4.714	B	0.9563
618.1	16.18	15.33	B	0.9563
616.3	16.23	0.1914	A	0.9563
613.9	16.29	1.034	B	0.9563
600	16.67	0.012	A	0.9563
599	16.69	0.5376	A	0.9563
567.6	17.62	2.162	B	0.9563
566.8	17.64	0.0185	A	0.9563
562.3	17.78	0.3508	B	0.9563
557.3	17.94	1.656	B	0.9563
551.9	18.12	0.0011	A	0.9563
549.3	18.2	0.8229	A	0.9563
533.8	18.73	0.6995	B	0.9563
533.2	18.76	1.098	A	0.9563
521.7	19.17	33.82	B	0.9563
512.2	19.53	5.297	B	0.9563
500.3	19.99	0.1452	A	0.9563
488.6	20.46	0.0033	A	0.9563
487.9	20.49	33.49	B	0.9563
471.1	21.23	0.2151	B	0.9563
469.3	21.31	0.2637	A	0.9563
452.9	22.08	1.106	A	0.9563
449.5	22.25	21.13	B	0.9563
440.1	22.72	0.2366	B	0.9563
431	23.2	4.021	A	0.9563
401.1	24.93	0.1	A	0.9563
392.7	25.47	13.6	B	0.9563
379.2	26.37	0.3099	B	0.9563
374.7	26.69	0.0156	A	0.9563
343.9	29.07	0.1161	A	0.9563
338.8	29.51	1.233	B	0.9563
320.1	31.24	0.1292	A	0.9563
319.6	31.29	0.3241	B	0.9563
311.3	32.12	4.859	B	0.9563
303.2	32.98	0.2252	A	0.9563
301.1	33.21	0.0215	B	0.9563
275.6	36.28	0.6145	A	0.9563
267.6	37.37	0.0044	A	0.9563
266.8	37.48	13.87	B	0.9563
242.8	41.18	0.6372	B	0.9563
226.1	44.22	0.4061	A	0.9563
202.5	49.37	0.1898	A	0.9563
181.5	55.1	0.3275	A	0.9563
166.1	60.2	0.0017	A	0.9563
165.8	60.33	0.1329	B	0.9563
138.7	72.11	0.1255	B	0.9563
120.5	83.01	0.4493	A	0.9563
113.2	88.36	0.6508	B	0.9563
108	92.55	0.1698	A	0.9563
104.5	95.7	0.2201	B	0.9563
88.01	113.6	0.029	B	0.9563
73.87	135.4	0.5175	A	0.9563
55.56	180	0.0119	B	0.9563
50.91	196.4	0.1822	A	0.9563
15.53	644.1	0.0031	B	0.9563
14.72	679.3	0.0006	A	0.9563
8.493	1177	0.0056	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS