NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.165	5.251	A	0.9595
3149	3.176	23.88	A	0.9595
3137	3.188	10.61	A	0.9595
3132	3.193	97.58	A	0.9595
3129	3.195	100.5	A	0.9595
3124	3.201	177.3	A	0.9595
3123	3.202	19.58	A	0.9595
3123	3.202	24.16	A	0.9595
3119	3.206	7.213	A	0.9595
3112	3.214	10.35	A	0.9595
3108	3.217	6.761	A	0.9595
3107	3.219	22.22	A	0.9595
3106	3.22	0.4189	A	0.9595
3104	3.222	11.2	A	0.9595
3102	3.224	34.55	A	0.9595
3101	3.225	11.69	A	0.9595
3100	3.226	4.676	A	0.9595
3099	3.227	10.45	A	0.9595
3098	3.228	1.178	A	0.9595
3087	3.239	29.06	A	0.9595
3086	3.24	16.85	A	0.9595
3085	3.241	57.31	A	0.9595
3082	3.244	7.545	A	0.9595
3078	3.249	19.52	A	0.9595
3075	3.252	14.08	A	0.9595
3074	3.253	1.464	A	0.9595
3073	3.254	0.7404	A	0.9595
3071	3.256	0.359	A	0.9595
1587	6.3	1.598	A	0.9523
1586	6.304	1.462	A	0.9523
1583	6.316	4.725	A	0.9523
1578	6.338	60.36	A	0.9523
1574	6.353	1.611	A	0.9523
1564	6.393	373.7	A	0.9523
1562	6.404	22.65	A	0.9523
1559	6.414	486.3	A	0.9523
1555	6.432	250.3	A	0.9523
1552	6.445	154.3	A	0.9523
1550	6.453	268.7	A	0.9523
1546	6.47	2640	A	0.9523
1535	6.516	148.4	A	0.9523
1532	6.528	234	A	0.9523
1529	6.539	133.8	A	0.9523
1526	6.555	4.282	A	0.9523
1523	6.566	20.69	A	0.9523
1508	6.63	7.559	A	0.9523
1500	6.669	175	A	0.9523
1487	6.727	203.9	A	0.9523
1483	6.741	5.544	A	0.9523
1479	6.761	21.71	A	0.9523
1477	6.77	94.95	A	0.9523
1470	6.802	85.64	A	0.9523
1464	6.83	58.99	A	0.9523
1463	6.836	2.824	A	0.9523
1460	6.848	10.47	A	0.9523
1457	6.865	36.59	A	0.9523
1447	6.909	0.6642	A	0.9523
1441	6.942	58.52	A	0.9523
1434	6.973	0.796	A	0.9523
1432	6.984	18.33	A	0.9523
1425	7.016	5.392	A	0.9523
1410	7.092	3.256	A	0.9523
1405	7.119	24.5	A	0.9523
1394	7.171	1.128	A	0.9523
1379	7.25	62.97	A	0.9523
1375	7.273	17.12	A	0.9523
1369	7.304	43.52	A	0.9523
1364	7.334	44.29	A	0.9523
1357	7.371	53.99	A	0.9523
1352	7.396	39.21	A	0.9523
1342	7.454	43.03	A	0.9523
1339	7.468	7.782	A	0.9523
1336	7.482	3.532	A	0.9523
1328	7.528	203.1	A	0.9523
1327	7.538	112.3	A	0.9523
1321	7.567	55.81	A	0.9523
1320	7.575	149.6	A	0.9523
1315	7.606	48.18	A	0.9523
1311	7.626	466.3	A	0.9523
1303	7.673	648.9	A	0.9523
1299	7.699	3.206	A	0.9523
1298	7.706	217	A	0.9523
1295	7.724	28.08	A	0.9523
1292	7.742	13.39	A	0.9523
1282	7.799	11.99	A	0.9523
1277	7.831	57.42	A	0.9523
1273	7.856	92.06	A	0.9523
1269	7.879	28.71	A	0.9523
1264	7.91	1.591	A	0.9523
1259	7.945	34.22	A	0.9523
1253	7.982	70.53	A	0.9523
1248	8.015	1058	A	0.9523
1246	8.023	26.77	A	0.9523
1235	8.095	9.996	A	0.9523
1229	8.135	1992	A	0.9523
1225	8.16	419.3	A	0.9523
1212	8.252	412.2	A	0.9523
1207	8.283	7.837	A	0.9523
1206	8.292	5.513	A	0.9523
1201	8.324	96.3	A	0.9523
1193	8.379	28.67	A	0.9523
1188	8.416	18.83	A	0.9523
1186	8.434	4.488	A	0.9523
1184	8.443	123.2	A	0.9523
1170	8.544	1.773	A	0.9523
1157	8.642	12.06	A	0.9523
1149	8.701	0.9177	A	0.9523
1124	8.896	40.11	A	0.9523
1119	8.94	4.5	A	0.9523
1114	8.977	70.44	A	0.9523
1108	9.026	25.52	A	0.9523
1103	9.069	344.3	A	0.9523
1087	9.197	2.153	A	0.9523
1086	9.208	5.069	A	0.9523
1084	9.223	2.696	A	0.9523
1071	9.338	2.388	A	0.9523
1059	9.443	22.29	A	0.9563
1058	9.454	31	A	0.9563
1048	9.538	65.32	A	0.9563
1044	9.58	53.16	A	0.9563
1042	9.594	0.3754	A	0.9563
1017	9.837	7.767	A	0.9563
1009	9.907	0.9633	A	0.9563
998.7	10.01	0.0035	A	0.9563
995.5	10.04	0.1131	A	0.9563
995.2	10.05	1.011	A	0.9563
994.8	10.05	4.056	A	0.9563
992.5	10.08	3.987	A	0.9563
992.1	10.08	35.79	A	0.9563
983.7	10.17	0.0516	A	0.9563
979.2	10.21	0.1291	A	0.9563
977.3	10.23	0.2138	A	0.9563
964.3	10.37	0.0034	A	0.9563
960.6	10.41	0.1915	A	0.9563
946.8	10.56	1.176	A	0.9563
946.3	10.57	16.45	A	0.9563
946.1	10.57	0.6587	A	0.9563
942.2	10.61	0.0715	A	0.9563
903.1	11.07	0.3216	A	0.9563
898.1	11.13	0.1517	A	0.9563
895.5	11.17	1.035	A	0.9563
890.8	11.23	33.64	A	0.9563
878.4	11.38	13.45	A	0.9563
871.2	11.48	52.67	A	0.9563
870.6	11.49	19.12	A	0.9563
865.5	11.55	8.501	A	0.9563
861.4	11.61	0.589	A	0.9563
860.5	11.62	2.766	A	0.9563
858.7	11.65	0.636	A	0.9563
849.7	11.77	9.88	A	0.9563
826.5	12.1	5.159	A	0.9563
825.2	12.12	8.092	A	0.9563
821.9	12.17	8.83	A	0.9563
819.8	12.2	3.455	A	0.9563
806.4	12.4	40.6	A	0.9563
801	12.48	1.813	A	0.9563
797	12.55	29.11	A	0.9563
790.5	12.65	3.081	A	0.9563
780.8	12.81	6.025	A	0.9563
778.8	12.84	24.6	A	0.9563
774	12.92	87.85	A	0.9563
767.5	13.03	26.44	A	0.9563
759.5	13.17	72.56	A	0.9563
756.7	13.22	29.89	A	0.9563
755.9	13.23	37.98	A	0.9563
755.8	13.23	94.28	A	0.9563
748.7	13.36	0.5801	A	0.9563
745.9	13.41	30.44	A	0.9563
742.2	13.47	2.645	A	0.9563
736.9	13.57	2.412	A	0.9563
733.6	13.63	2.727	A	0.9563
727.6	13.74	0.2378	A	0.9563
724.4	13.8	4.979	A	0.9563
709.2	14.1	0.4154	A	0.9563
706.7	14.15	0.0744	A	0.9563
699.2	14.3	12.78	A	0.9563
693.7	14.42	0.1493	A	0.9563
690.3	14.49	9.069	A	0.9563
680.5	14.69	130.5	A	0.9563
663	15.08	14.47	A	0.9563
659.5	15.16	4.576	A	0.9563
654.4	15.28	2.851	A	0.9563
650	15.38	1.926	A	0.9563
645.1	15.5	0.9056	A	0.9563
634.7	15.76	98.41	A	0.9563
630.3	15.86	6.139	A	0.9563
623.5	16.04	0.1131	A	0.9563
622.9	16.05	8.169	A	0.9563
620.1	16.13	9.414	A	0.9563
615.2	16.26	4.383	A	0.9563
599.8	16.67	2.553	A	0.9563
596.5	16.76	1.826	A	0.9563
591.3	16.91	0.171	A	0.9563
579.6	17.25	0.5965	A	0.9563
573.4	17.44	0.5436	A	0.9563
571.3	17.5	0.458	A	0.9563
567.9	17.61	0.7622	A	0.9563
545.5	18.33	0.4963	A	0.9563
543.9	18.39	0.2108	A	0.9563
540.5	18.5	0.0806	A	0.9563
531.6	18.81	0.2336	A	0.9563
520.6	19.21	3.583	A	0.9563
519.5	19.25	0.3638	A	0.9563
501	19.96	1.116	A	0.9563
497.4	20.1	0.0889	A	0.9563
490.3	20.39	0.1619	A	0.9563
486.2	20.57	0.0248	A	0.9563
483	20.71	2.329	A	0.9563
472.3	21.17	0.0583	A	0.9563
465.8	21.47	0.5954	A	0.9563
457.9	21.84	0.2928	A	0.9563
457.5	21.86	0.0464	A	0.9563
452.7	22.09	0.2838	A	0.9563
445	22.47	0.4122	A	0.9563
441.3	22.66	5.193	A	0.9563
431.1	23.2	2.599	A	0.9563
423.3	23.62	2.261	A	0.9563
406.3	24.61	0.1349	A	0.9563
402.3	24.86	0.6265	A	0.9563
397.8	25.14	0.1247	A	0.9563
388.2	25.76	0.526	A	0.9563
370.3	27.01	0.3622	A	0.9563
349	28.65	0.2258	A	0.9563
338.3	29.56	9.553	A	0.9563
321.3	31.12	0.7832	A	0.9563
316.5	31.6	0.1168	A	0.9563
313.8	31.87	0.0527	A	0.9563
298.2	33.54	22.02	A	0.9563
295.9	33.79	0.4579	A	0.9563
294.5	33.96	7.991	A	0.9563
289.4	34.56	0.0257	A	0.9563
285.2	35.06	3.152	A	0.9563
269	37.17	6.593	A	0.9563
266.1	37.57	0.914	A	0.9563
244.3	40.93	2.079	A	0.9563
226.5	44.15	5.199	A	0.9563
198.3	50.44	0.3807	A	0.9563
186.4	53.66	0.071	A	0.9563
178.8	55.93	2.598	A	0.9563
165.7	60.35	0.1193	A	0.9563
144.4	69.24	0.4465	A	0.9563
142.2	70.3	0.5543	A	0.9563
134.5	74.33	0.1036	A	0.9563
131.5	76.06	0.3179	A	0.9563
119.7	83.57	1.264	A	0.9563
111	90.06	1.634	A	0.9563
106.5	93.93	1.24	A	0.9563
86.9	115.1	0.4526	A	0.9563
76.5	130.7	0.0102	A	0.9563
68.39	146.2	0.0058	A	0.9563
64.94	154	0.0835	A	0.9563
48.14	207.7	0.1305	A	0.9563
44.09	226.8	0.8365	A	0.9563
33.04	302.7	0.1664	A	0.9563
26.48	377.7	0.018	A	0.9563
12.64	790.9	0.0313	A	0.9563
6.612	1512	0.0158	A	0.9563
3.837	2606	0.0003	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:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS