NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	39.53	A	0.9595
3103	3.222	52.33	A	0.9595
3101	3.225	75.79	B	0.9595
3096	3.23	26.74	A	0.9595
3096	3.23	101.5	B	0.9595
3086	3.24	0.1298	B	0.9595
3082	3.245	8.877	A	0.9595
3080	3.247	19.6	A	0.9595
3078	3.249	6.324	B	0.9595
3074	3.253	1.048	A	0.9595
3074	3.253	4.899	B	0.9595
3054	3.275	57.17	B	0.9595
3053	3.275	84.14	A	0.9595
3034	3.296	10.29	B	0.9595
3034	3.296	39.01	A	0.9595
3032	3.298	72.92	A	0.9595
3031	3.299	195.4	B	0.9595
3022	3.31	99.66	A	0.9595
1577	6.34	23.31	A	0.9523
1577	6.341	25.27	B	0.9523
1555	6.432	94.58	A	0.9523
1553	6.438	212.5	B	0.9523
1541	6.491	90.78	B	0.9523
1539	6.498	3.68	A	0.9523
1534	6.519	71.2	B	0.9523
1533	6.523	127.8	A	0.9523
1504	6.647	176.1	A	0.9523
1498	6.676	20.86	B	0.9523
1494	6.694	144.6	A	0.9523
1481	6.751	19.76	A	0.9523
1471	6.797	8.467	B	0.9523
1462	6.84	4.951	B	0.9523
1452	6.886	18.07	A	0.9523
1447	6.912	5.819	B	0.9523
1433	6.977	136	B	0.9523
1428	7.003	89.39	A	0.9523
1420	7.041	32.43	A	0.9523
1408	7.105	934.8	B	0.9523
1378	7.257	3.418	A	0.9523
1376	7.268	0.0558	B	0.9523
1364	7.332	307.4	B	0.9523
1346	7.427	186.7	B	0.9523
1340	7.464	73.56	A	0.9523
1327	7.537	113.7	A	0.9523
1326	7.541	46.04	A	0.9523
1312	7.621	99.96	B	0.9523
1311	7.629	290	A	0.9523
1309	7.637	134.7	B	0.9523
1296	7.717	80.73	B	0.9523
1288	7.764	168.8	A	0.9523
1275	7.846	16.72	A	0.9523
1263	7.92	16.38	B	0.9523
1255	7.965	201.5	B	0.9523
1252	7.986	318.3	A	0.9523
1244	8.038	0.1551	B	0.9523
1233	8.108	140.7	A	0.9523
1219	8.206	21.53	B	0.9523
1214	8.24	41.81	B	0.9523
1207	8.288	14.16	A	0.9523
1197	8.351	34.26	B	0.9523
1178	8.49	0.3023	A	0.9523
1173	8.524	11.06	B	0.9523
1160	8.624	12.1	A	0.9523
1159	8.626	14.72	B	0.9523
1116	8.959	54.8	A	0.9523
1105	9.047	46.73	B	0.9523
1095	9.13	17.6	A	0.9523
1093	9.15	7.229	B	0.9523
1089	9.184	15.66	A	0.9523
1076	9.294	6.936	A	0.9523
1068	9.364	443.4	B	0.9523
1052	9.505	511.1	B	0.9563
1049	9.536	32.59	A	0.9563
1047	9.554	349.1	B	0.9563
1006	9.94	6.625	A	0.9563
978.8	10.22	6.56	A	0.9563
975.3	10.25	152.7	A	0.9563
951.6	10.51	0.3325	B	0.9563
949.8	10.53	0.0576	A	0.9563
945.8	10.57	3834	B	0.9563
931.4	10.74	26.25	B	0.9563
923.8	10.83	0.1483	A	0.9563
919.1	10.88	2.75	B	0.9563
911.5	10.97	2.517	B	0.9563
910.3	10.99	0.0336	A	0.9563
862.3	11.6	1267	B	0.9563
850.6	11.76	8.401	A	0.9563
842.1	11.87	7.697	B	0.9563
838	11.93	633.4	B	0.9563
836	11.96	15.9	B	0.9563
835.4	11.97	0.0676	A	0.9563
828.4	12.07	0	A	0.9563
825.8	12.11	2.154	B	0.9563
806.6	12.4	2.264	B	0.9563
787.2	12.7	0.0114	A	0.9563
785.9	12.72	1729	B	0.9563
781.5	12.8	47.74	A	0.9563
774.1	12.92	1.754	A	0.9563
761.1	13.14	19.8	B	0.9563
744.8	13.43	38.42	B	0.9563
740.4	13.51	4.056	A	0.9563
739.8	13.52	17.1	A	0.9563
735.6	13.59	144.1	B	0.9563
727.2	13.75	0.08	A	0.9563
715.2	13.98	0.3424	A	0.9563
714.4	14	89.61	B	0.9563
712.8	14.03	6.206	B	0.9563
707.9	14.13	44.59	B	0.9563
680.1	14.7	0.3846	A	0.9563
671.2	14.9	462.4	B	0.9563
660.9	15.13	32.31	B	0.9563
637.6	15.68	4.31	A	0.9563
626.6	15.96	0.0931	A	0.9563
623.5	16.04	9.159	A	0.9563
622.9	16.05	3.357	A	0.9563
617	16.21	12.92	B	0.9563
608.4	16.44	230.1	B	0.9563
597.6	16.73	3.555	B	0.9563
568.7	17.58	1.506	B	0.9563
564.8	17.7	1.282	A	0.9563
550.4	18.17	0.0223	A	0.9563
545.6	18.33	24.79	B	0.9563
542.9	18.42	0.0175	A	0.9563
530.5	18.85	28.96	B	0.9563
526.1	19.01	0.5994	B	0.9563
511.7	19.54	0.0037	B	0.9563
498.2	20.07	10.57	A	0.9563
475.2	21.05	20.52	B	0.9563
462.2	21.63	3.487	B	0.9563
450	22.22	0.0464	A	0.9563
448.3	22.31	6.989	A	0.9563
438.2	22.82	1.773	B	0.9563
427.1	23.41	0	A	0.9563
399.1	25.06	206.5	B	0.9563
358.5	27.89	0.0063	A	0.9563
340.6	29.36	3.471	A	0.9563
336.5	29.72	0.0875	B	0.9563
333.5	29.98	0.6744	B	0.9563
309.8	32.28	0.056	A	0.9563
295.1	33.88	0.0007	A	0.9563
290	34.48	0.9315	B	0.9563
274.4	36.44	0.0057	A	0.9563
263.2	37.99	61.56	B	0.9563
245.2	40.78	2.103	B	0.9563
233.3	42.86	150.6	B	0.9563
178.3	56.1	0.034	A	0.9563
170.7	58.59	0.7526	B	0.9563
145.7	68.66	0.4978	A	0.9563
119.6	83.59	0.0072	A	0.9563
104.3	95.88	0	A	0.9563
103.8	96.35	0.0329	B	0.9563
83.4	119.9	0.626	B	0.9563
62.84	159.1	0.0023	A	0.9563
45.16	221.4	0.0565	B	0.9563
15.39	649.7	0.0541	B	0.9563
3.995	2503	0.0009	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