NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	1.852	A	0.9595
3140	3.185	2.076	A	0.9595
3138	3.187	41.26	A	0.9595
3137	3.188	24.15	A	0.9595
3117	3.208	35.82	A	0.9595
3115	3.211	33.49	A	0.9595
3113	3.212	47.6	A	0.9595
3112	3.214	56.99	A	0.9595
3106	3.22	9.23	A	0.9595
3103	3.223	29.69	A	0.9595
3101	3.224	6.141	A	0.9595
3099	3.227	22.14	A	0.9595
3098	3.228	1.8	A	0.9595
3097	3.229	27.84	A	0.9595
3095	3.23	12.05	A	0.9595
3094	3.232	4.01	A	0.9595
3093	3.233	6.394	A	0.9595
3091	3.235	6.447	A	0.9595
3091	3.235	5.757	A	0.9595
3085	3.241	11.06	A	0.9595
3075	3.252	38.59	A	0.9595
3075	3.252	53.71	A	0.9595
3073	3.254	37.77	A	0.9595
3065	3.263	32.1	A	0.9595
3063	3.264	27.62	A	0.9595
3063	3.264	6.683	A	0.9595
3063	3.265	10.89	A	0.9595
3059	3.269	1.075	A	0.9595
3059	3.269	0.5554	A	0.9595
3058	3.27	0.6167	A	0.9595
1593	6.276	0.3249	A	0.9523
1590	6.288	0.4683	A	0.9523
1587	6.301	0.4309	A	0.9523
1585	6.308	0.0483	A	0.9523
1585	6.311	1.456	A	0.9523
1578	6.338	3.127	A	0.9523
1577	6.342	4.989	A	0.9523
1575	6.347	12.6	A	0.9523
1574	6.354	1.341	A	0.9523
1573	6.358	10.3	A	0.9523
1566	6.386	9.229	A	0.9523
1564	6.395	2.487	A	0.9523
1560	6.41	6.004	A	0.9523
1556	6.425	0.096	A	0.9523
1555	6.429	0.2104	A	0.9523
1549	6.457	0.6799	A	0.9523
1545	6.473	3.333	A	0.9523
1537	6.505	15.72	A	0.9523
1511	6.616	3.088	A	0.9523
1502	6.657	6.078	A	0.9523
1490	6.713	16.31	A	0.9523
1485	6.733	13.6	A	0.9523
1485	6.736	11.37	A	0.9523
1484	6.74	1.654	A	0.9523
1476	6.773	23.33	A	0.9523
1473	6.791	0.9815	A	0.9523
1463	6.837	2.473	A	0.9523
1462	6.84	25.23	A	0.9523
1447	6.909	12.58	A	0.9523
1442	6.935	7.414	A	0.9523
1439	6.948	1.347	A	0.9523
1434	6.975	43.38	A	0.9523
1430	6.993	161.9	A	0.9523
1423	7.028	17.28	A	0.9523
1417	7.058	1.386	A	0.9523
1395	7.168	1.022	A	0.9523
1393	7.178	8.421	A	0.9523
1377	7.26	0.2135	A	0.9523
1367	7.314	17.37	A	0.9523
1360	7.355	25.23	A	0.9523
1339	7.471	0.0337	A	0.9523
1334	7.495	0.8979	A	0.9523
1330	7.52	1.814	A	0.9523
1326	7.542	0.216	A	0.9523
1325	7.547	1.146	A	0.9523
1321	7.571	0.1954	A	0.9523
1317	7.592	1.152	A	0.9523
1316	7.599	1.428	A	0.9523
1313	7.616	0.4404	A	0.9523
1311	7.627	0.496	A	0.9523
1309	7.641	0.4591	A	0.9523
1305	7.662	0.296	A	0.9523
1303	7.676	0.5917	A	0.9523
1297	7.709	2.3	A	0.9523
1292	7.738	5.589	A	0.9523
1292	7.74	0.6896	A	0.9523
1286	7.774	0.5554	A	0.9523
1285	7.782	5.131	A	0.9523
1276	7.84	2.228	A	0.9523
1272	7.859	0.136	A	0.9523
1265	7.903	2.441	A	0.9523
1260	7.939	3.572	A	0.9523
1254	7.975	8.015	A	0.9523
1252	7.988	3.385	A	0.9523
1242	8.049	1.334	A	0.9523
1238	8.076	1.597	A	0.9523
1231	8.125	3.254	A	0.9523
1228	8.142	6.699	A	0.9523
1215	8.233	0.1709	A	0.9523
1209	8.269	2.603	A	0.9523
1206	8.29	0.4649	A	0.9523
1202	8.32	0.5812	A	0.9523
1200	8.33	0.3943	A	0.9523
1197	8.356	0.4011	A	0.9523
1186	8.43	2.526	A	0.9523
1181	8.467	3.853	A	0.9523
1178	8.486	0.2768	A	0.9523
1148	8.714	0.6854	A	0.9523
1146	8.729	0.139	A	0.9523
1140	8.776	1.275	A	0.9523
1130	8.853	0.0513	A	0.9523
1116	8.963	5.55	A	0.9523
1110	9.007	2.792	A	0.9523
1104	9.059	0.8648	A	0.9523
1102	9.076	0.0597	A	0.9523
1101	9.082	1.539	A	0.9523
1090	9.172	0.4788	A	0.9523
1083	9.238	0.4063	A	0.9523
1076	9.298	0.377	A	0.9523
1066	9.382	0.1604	A	0.9523
1062	9.419	2.482	A	0.9563
1057	9.459	4.137	A	0.9563
1052	9.507	2.034	A	0.9563
1037	9.639	0.2911	A	0.9563
1022	9.783	3.214	A	0.9563
1011	9.892	0.7737	A	0.9563
1004	9.959	0.7784	A	0.9563
998.4	10.02	0.496	A	0.9563
997.2	10.03	1.78	A	0.9563
995.9	10.04	1.666	A	0.9563
982.9	10.17	0	A	0.9563
982.5	10.18	0.0057	A	0.9563
978.9	10.22	0.001	A	0.9563
970.9	10.3	0.855	A	0.9563
967.4	10.34	0.0576	A	0.9563
967.2	10.34	0.8282	A	0.9563
964.1	10.37	0.0334	A	0.9563
940.5	10.63	1.107	A	0.9563
938.5	10.65	0.9221	A	0.9563
936.4	10.68	0.415	A	0.9563
935.2	10.69	0.4806	A	0.9563
930.4	10.75	0.0016	A	0.9563
900.4	11.11	0.7911	A	0.9563
892.8	11.2	0.8029	A	0.9563
888.3	11.26	0.1693	A	0.9563
886.3	11.28	1.037	A	0.9563
881.8	11.34	0.1751	A	0.9563
866.5	11.54	0.1425	A	0.9563
865.3	11.56	0.3495	A	0.9563
862.1	11.6	2.256	A	0.9563
859.3	11.64	0.4245	A	0.9563
857.6	11.66	0.2265	A	0.9563
857.1	11.67	8.946	A	0.9563
850.7	11.75	26.13	A	0.9563
843	11.86	16.25	A	0.9563
824.1	12.13	0.0677	A	0.9563
821	12.18	0.414	A	0.9563
819.4	12.2	0.0353	A	0.9563
813.5	12.29	6.069	A	0.9563
802.8	12.46	3.094	A	0.9563
794.3	12.59	27.43	A	0.9563
791.6	12.63	4.947	A	0.9563
788.3	12.69	80.26	A	0.9563
782.2	12.78	0.2976	A	0.9563
777.5	12.86	0.0733	A	0.9563
775.2	12.9	0.1645	A	0.9563
773.3	12.93	0.7294	A	0.9563
768.2	13.02	0.5225	A	0.9563
758.7	13.18	14.17	A	0.9563
755.3	13.24	36.27	A	0.9563
754.9	13.25	64.02	A	0.9563
753.3	13.28	105.2	A	0.9563
743	13.46	6.353	A	0.9563
737.4	13.56	5.4	A	0.9563
731.6	13.67	0.1298	A	0.9563
720.3	13.88	2.187	A	0.9563
715.3	13.98	19.22	A	0.9563
708.5	14.11	2.577	A	0.9563
701.2	14.26	0.3344	A	0.9563
699.5	14.3	0.7461	A	0.9563
699.2	14.3	4.712	A	0.9563
695.4	14.38	1.712	A	0.9563
694.9	14.39	1.662	A	0.9563
689.2	14.51	0.1741	A	0.9563
673.6	14.85	2.066	A	0.9563
671.9	14.88	0.762	A	0.9563
663.3	15.08	1.13	A	0.9563
652.7	15.32	0.1527	A	0.9563
641.9	15.58	5.263	A	0.9563
636.4	15.71	0.9533	A	0.9563
631	15.85	1.433	A	0.9563
627	15.95	2.652	A	0.9563
620.5	16.12	0.9902	A	0.9563
619.1	16.15	0.1034	A	0.9563
618.6	16.17	1.317	A	0.9563
617.1	16.21	0.2966	A	0.9563
601.8	16.62	0.0056	A	0.9563
592.7	16.87	3.934	A	0.9563
587.5	17.02	0.091	A	0.9563
569.5	17.56	1.26	A	0.9563
568.3	17.6	24.83	A	0.9563
555	18.02	0.4297	A	0.9563
553.9	18.06	3.862	A	0.9563
550.3	18.17	0.5666	A	0.9563
549.2	18.21	1.245	A	0.9563
533.6	18.74	1.737	A	0.9563
516.3	19.37	8.22	A	0.9563
506.4	19.75	1.334	A	0.9563
504.9	19.81	2.741	A	0.9563
497.8	20.09	0.2274	A	0.9563
495.4	20.19	3.378	A	0.9563
483.7	20.68	0.0377	A	0.9563
472.7	21.16	0.0397	A	0.9563
461.3	21.68	0.3916	A	0.9563
456.3	21.91	2.699	A	0.9563
449	22.27	0.1535	A	0.9563
438.6	22.8	0.806	A	0.9563
437.5	22.86	0.1182	A	0.9563
434.3	23.03	1.518	A	0.9563
425.6	23.49	0.2775	A	0.9563
417	23.98	0.8669	A	0.9563
416.4	24.02	2.134	A	0.9563
409.9	24.4	0.3216	A	0.9563
404.5	24.72	0.7908	A	0.9563
401.5	24.91	0.5795	A	0.9563
394.2	25.37	1.359	A	0.9563
390.2	25.63	0.6672	A	0.9563
375.4	26.64	0.1876	A	0.9563
365.5	27.36	0.1167	A	0.9563
341.3	29.3	0.5217	A	0.9563
333.7	29.96	0.0293	A	0.9563
321.8	31.07	0.219	A	0.9563
318.9	31.36	0.0753	A	0.9563
305.1	32.78	0.0111	A	0.9563
281.5	35.53	0.251	A	0.9563
278	35.97	0.1535	A	0.9563
273.7	36.53	0.2878	A	0.9563
270.7	36.94	0.0347	A	0.9563
251.4	39.78	0.0774	A	0.9563
232.1	43.09	0.2732	A	0.9563
207.3	48.23	2.342	A	0.9563
189.9	52.65	0.0272	A	0.9563
187.5	53.34	0.0225	A	0.9563
180.1	55.51	0.0165	A	0.9563
174.5	57.32	0.0577	A	0.9563
147.1	67.97	0.0875	A	0.9563
132.3	75.57	0.0374	A	0.9563
129.8	77.02	0.0109	A	0.9563
128.9	77.55	0.0507	A	0.9563
120.6	82.92	0.0402	A	0.9563
107.1	93.36	0.8975	A	0.9563
101.7	98.35	1.17	A	0.9563
85.87	116.5	0.0227	A	0.9563
76	131.6	1.381	A	0.9563
71.14	140.6	0.2386	A	0.9563
69.79	143.3	0.088	A	0.9563
62.14	160.9	0.0322	A	0.9563
40.72	245.6	0.008	A	0.9563
38.52	259.6	0.0146	A	0.9563
20.59	485.6	0.0176	A	0.9563
15.24	656.3	0.0036	A	0.9563
10.67	937.3	0.001	A	0.9563
6.743	1483	0.0057	A	0.9563
5.823	1717	0.0024	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