NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	19.36	A	0.9595
3106	3.22	90.96	A	0.9595
3104	3.222	242.1	B	0.9595
3101	3.225	38.39	B	0.9595
3101	3.225	96.7	A	0.9595
3098	3.228	14.99	A	0.9595
3096	3.23	7.183	B	0.9595
3094	3.232	22.03	B	0.9595
3088	3.238	3.843	A	0.9595
3084	3.242	0.2645	A	0.9595
3082	3.245	10.39	B	0.9595
3079	3.248	4.352	A	0.9595
3079	3.248	11.53	B	0.9595
3068	3.26	0.1477	A	0.9595
3067	3.261	2.458	B	0.9595
3057	3.271	0.3724	A	0.9595
3057	3.271	203.9	B	0.9595
3039	3.29	118.6	A	0.9595
3039	3.29	11.3	B	0.9595
3038	3.291	0.7268	A	0.9595
3038	3.291	40.37	B	0.9595
3029	3.301	88.29	A	0.9595
1580	6.328	2.55	A	0.9523
1580	6.329	27.53	B	0.9523
1572	6.359	0.089	A	0.9523
1563	6.399	663	B	0.9523
1560	6.409	1.407	B	0.9523
1554	6.435	80.23	A	0.9523
1547	6.462	69.16	B	0.9523
1546	6.467	36	A	0.9523
1543	6.479	53.94	A	0.9523
1538	6.504	603.5	B	0.9523
1527	6.549	175.5	A	0.9523
1517	6.591	91.72	B	0.9523
1513	6.61	131.1	A	0.9523
1502	6.658	234.8	B	0.9523
1493	6.699	0.0713	A	0.9523
1480	6.755	477.9	B	0.9523
1480	6.755	0.9481	A	0.9523
1470	6.801	0.7229	A	0.9523
1467	6.817	224	B	0.9523
1464	6.83	28.14	B	0.9523
1451	6.891	679.5	B	0.9523
1447	6.911	821.2	B	0.9523
1444	6.927	5.356	A	0.9523
1436	6.963	0.0001	A	0.9523
1423	7.026	1.57	A	0.9523
1407	7.105	46.38	B	0.9523
1397	7.156	200.7	B	0.9523
1390	7.195	1.881	A	0.9523
1377	7.26	66.96	B	0.9523
1365	7.327	8.23	A	0.9523
1359	7.357	0.6546	B	0.9523
1356	7.377	2.195	A	0.9523
1349	7.414	1.625	B	0.9523
1343	7.449	382.9	B	0.9523
1340	7.465	100.7	A	0.9523
1323	7.558	7.399	A	0.9523
1319	7.579	286.6	B	0.9523
1317	7.591	5.991	A	0.9523
1310	7.635	19.7	A	0.9523
1307	7.654	26.57	B	0.9523
1299	7.698	816.9	B	0.9523
1296	7.715	30.28	A	0.9523
1292	7.737	156.1	B	0.9523
1285	7.78	0.0054	B	0.9523
1280	7.811	3.421	A	0.9523
1267	7.892	12.59	A	0.9523
1257	7.953	2.075	B	0.9523
1251	7.993	58.51	A	0.9523
1248	8.012	12.06	B	0.9523
1242	8.049	2.498	A	0.9523
1239	8.07	352.6	B	0.9523
1229	8.135	59.62	A	0.9523
1223	8.175	7.539	B	0.9523
1219	8.2	9.755	A	0.9523
1218	8.213	109.7	B	0.9523
1198	8.349	191.1	B	0.9523
1184	8.446	6.689	A	0.9523
1180	8.472	3411	B	0.9523
1176	8.504	0.4232	B	0.9523
1174	8.52	0.2175	A	0.9523
1163	8.597	1984	B	0.9523
1146	8.724	54.04	B	0.9523
1146	8.728	5.206	A	0.9523
1126	8.88	7.658	A	0.9523
1110	9.007	0.3587	A	0.9523
1102	9.075	209.2	B	0.9523
1097	9.114	22.03	A	0.9523
1092	9.155	9.047	B	0.9523
1068	9.366	30.88	B	0.9523
1064	9.401	0.0327	A	0.9523
1059	9.442	19.11	A	0.9523
1058	9.451	100.9	B	0.9563
1044	9.579	0.3627	A	0.9563
1030	9.711	31.46	B	0.9563
1020	9.805	258.2	B	0.9563
1006	9.94	0.6881	A	0.9563
985.9	10.14	22.32	A	0.9563
984.1	10.16	10.92	A	0.9563
958.1	10.44	0.0061	B	0.9563
958	10.44	0	A	0.9563
944.4	10.59	1.384	B	0.9563
942.5	10.61	0.0003	A	0.9563
936.3	10.68	0.1846	B	0.9563
934.6	10.7	236.4	B	0.9563
922.4	10.84	0.0003	A	0.9563
920.9	10.86	0.8631	B	0.9563
908.7	11.01	0.0001	A	0.9563
906.7	11.03	0.7638	B	0.9563
874.8	11.43	10.81	B	0.9563
860.4	11.62	5.848	A	0.9563
855.9	11.68	8.815	B	0.9563
844.8	11.84	57.77	B	0.9563
844.4	11.84	0.5916	B	0.9563
843.3	11.86	0.0001	A	0.9563
838.7	11.92	0.0001	A	0.9563
830.1	12.05	3.465	B	0.9563
821.9	12.17	12.32	A	0.9563
810.9	12.33	9.387	A	0.9563
808.5	12.37	2.7	B	0.9563
805.2	12.42	0.0023	A	0.9563
799.7	12.5	0.8956	B	0.9563
795.5	12.57	0.0007	A	0.9563
781.1	12.8	0.0011	A	0.9563
775.1	12.9	57.55	B	0.9563
770.1	12.99	0.194	B	0.9563
761.7	13.13	0.0007	A	0.9563
751.3	13.31	49.19	B	0.9563
750	13.33	14.9	A	0.9563
742.4	13.47	0.9389	B	0.9563
739.7	13.52	167.9	B	0.9563
739.5	13.52	11.15	B	0.9563
739.2	13.53	0.0021	A	0.9563
727.9	13.74	0	A	0.9563
726.4	13.77	10.79	B	0.9563
720.5	13.88	1.551	B	0.9563
708.3	14.12	0.0008	A	0.9563
705.2	14.18	3.021	B	0.9563
695.7	14.37	0.1573	A	0.9563
683	14.64	1.196	A	0.9563
680.2	14.7	17.62	B	0.9563
673.7	14.84	0.0002	A	0.9563
645.4	15.49	2.407	B	0.9563
632.3	15.82	0.3055	A	0.9563
628.7	15.91	0.3939	B	0.9563
625.8	15.98	1.446	A	0.9563
624.6	16.01	0.0001	A	0.9563
621.1	16.1	0.0036	A	0.9563
613.8	16.29	22.15	B	0.9563
611	16.37	0.0559	B	0.9563
600.9	16.64	0	A	0.9563
599.4	16.68	1.059	B	0.9563
569.4	17.56	0.6427	B	0.9563
568.5	17.59	2.364	B	0.9563
564.1	17.73	0	A	0.9563
562.5	17.78	0.0795	B	0.9563
548.9	18.22	0.0014	B	0.9563
543	18.42	0	A	0.9563
535.7	18.67	6.561	B	0.9563
524.6	19.06	1.454	A	0.9563
515	19.42	0.3262	A	0.9563
513.4	19.48	0.0209	B	0.9563
496	20.16	26.89	B	0.9563
495.6	20.18	0	A	0.9563
494.4	20.23	0.853	B	0.9563
466.9	21.42	0	A	0.9563
459.5	21.76	0.3962	B	0.9563
450	22.22	0.8161	A	0.9563
438.3	22.82	3.812	B	0.9563
433.2	23.08	0	A	0.9563
429.4	23.29	2.979	A	0.9563
418.5	23.89	86.45	B	0.9563
411.1	24.32	3.561	A	0.9563
405.8	24.64	37.94	B	0.9563
374.9	26.68	0.0001	A	0.9563
349.1	28.65	1.179	B	0.9563
327.6	30.53	0.0513	A	0.9563
327.5	30.53	5.068	B	0.9563
322.4	31.02	0.3179	B	0.9563
314.5	31.8	24.03	B	0.9563
299.5	33.39	0	A	0.9563
291.6	34.3	0	A	0.9563
282.5	35.4	0.3624	B	0.9563
281	35.59	0.1672	A	0.9563
268.1	37.3	0.131	B	0.9563
263.9	37.9	6.73	B	0.9563
225.5	44.35	0	A	0.9563
195.3	51.22	5.383	B	0.9563
192.5	51.94	0.4688	A	0.9563
179.7	55.64	0.2711	B	0.9563
140.4	71.25	0.7838	B	0.9563
137.2	72.9	0.0001	A	0.9563
119.4	83.74	0.0001	A	0.9563
116.8	85.64	0.9943	B	0.9563
105	95.26	0.0003	A	0.9563
104.2	95.96	0.2199	A	0.9563
71.74	139.4	0.1274	B	0.9563
71.33	140.2	0	A	0.9563
61.4	162.9	0.1487	B	0.9563
31.38	318.7	0.0009	B	0.9563
26.59	376	0	A	0.9563
8.305	1204	0.0124	B	0.9563
2.378	4206	0	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