NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.173	4.726	A	0.9597
3150	3.175	21.65	A	0.9597
3148	3.176	25.86	A	0.9597
3129	3.196	1.883	A	0.9597
3128	3.197	48.04	A	0.9597
3127	3.198	42.08	A	0.9597
3121	3.204	38.97	A	0.9597
3119	3.207	91.09	A	0.9597
3111	3.215	0.9121	A	0.9597
3107	3.219	0.0749	A	0.9597
3104	3.222	12.38	A	0.9597
3102	3.224	11.44	A	0.9597
3101	3.225	11.92	A	0.9597
3100	3.225	12.08	A	0.9597
3100	3.226	11.13	A	0.9597
3099	3.227	10.45	A	0.9597
3095	3.231	7.087	A	0.9597
3091	3.235	7.859	A	0.9597
3087	3.239	26.29	A	0.9597
3085	3.241	31.72	A	0.9597
3083	3.243	13.96	A	0.9597
3081	3.246	23.44	A	0.9597
3081	3.246	19.65	A	0.9597
3079	3.248	1.988	A	0.9597
3075	3.252	0.3466	A	0.9597
3073	3.255	0.1737	A	0.9597
3072	3.255	0.9108	A	0.9597
3069	3.259	0.3316	A	0.9597
1615	6.194	0.6758	A	0.9691
1611	6.208	47.01	A	0.9691
1609	6.215	36.89	A	0.9691
1603	6.237	1.19	A	0.9691
1601	6.246	108.8	A	0.9691
1597	6.261	12.36	A	0.9691
1587	6.303	2.966	A	0.9691
1582	6.321	2996	A	0.9691
1577	6.34	14.15	A	0.9691
1576	6.345	287.6	A	0.9691
1573	6.358	488.6	A	0.9691
1569	6.374	977.4	A	0.9691
1564	6.396	539.2	A	0.9691
1554	6.435	182.1	A	0.9691
1538	6.501	31.62	A	0.9691
1531	6.532	44.82	A	0.9691
1513	6.611	11.46	A	0.9691
1506	6.64	33.9	A	0.9691
1498	6.677	22	A	0.9691
1494	6.695	58.58	A	0.9691
1487	6.724	82.31	A	0.9691
1487	6.726	41.61	A	0.9691
1476	6.777	102.3	A	0.9691
1469	6.806	40.32	A	0.9691
1461	6.845	27.18	A	0.9691
1457	6.863	106.6	A	0.9691
1453	6.883	13.61	A	0.9691
1447	6.913	37.3	A	0.9691
1443	6.929	59.68	A	0.9691
1437	6.957	205.1	A	0.9691
1437	6.961	154.6	A	0.9691
1427	7.008	97.51	A	0.9691
1407	7.106	21.14	A	0.9691
1402	7.135	44.58	A	0.9691
1393	7.178	169	A	0.9691
1375	7.274	58.03	A	0.9691
1358	7.362	22.68	A	0.9691
1354	7.386	15.61	A	0.9691
1350	7.407	87.34	A	0.9691
1344	7.441	9.497	A	0.9691
1341	7.459	337.3	A	0.9691
1337	7.481	17.22	A	0.9691
1330	7.52	258.5	A	0.9691
1327	7.536	116.8	A	0.9691
1326	7.54	171.1	A	0.9691
1324	7.555	7.608	A	0.9691
1314	7.609	24.22	A	0.9691
1310	7.631	36.85	A	0.9691
1305	7.665	361.3	A	0.9691
1299	7.699	533.8	A	0.9691
1297	7.713	88.02	A	0.9691
1287	7.772	80.62	A	0.9691
1285	7.783	332.1	A	0.9691
1279	7.818	103.3	A	0.9691
1264	7.912	419.8	A	0.9691
1260	7.934	130.6	A	0.9691
1256	7.962	541.3	A	0.9691
1243	8.044	316.7	A	0.9691
1241	8.057	325.1	A	0.9691
1238	8.075	75.51	A	0.9691
1236	8.093	1047	A	0.9691
1228	8.142	6.184	A	0.9691
1216	8.227	117.5	A	0.9691
1212	8.251	18.37	A	0.9691
1201	8.33	169.5	A	0.9691
1191	8.394	37.18	A	0.9691
1178	8.487	93.46	A	0.9691
1176	8.505	25.64	A	0.9691
1175	8.512	4.874	A	0.9691
1169	8.556	28.87	A	0.9691
1162	8.608	14.67	A	0.9691
1150	8.698	17.57	A	0.9691
1133	8.829	1.122	A	0.9691
1121	8.92	107.4	A	0.9691
1117	8.949	1.44	A	0.9691
1109	9.016	263	A	0.9691
1107	9.033	7.351	A	0.9691
1103	9.066	26.07	A	0.9691
1081	9.251	33.36	A	0.9794
1073	9.317	16.23	A	0.9794
1073	9.32	2.464	A	0.9794
1071	9.34	37.17	A	0.9794
1062	9.414	4.51	A	0.9794
1061	9.427	8.108	A	0.9794
1059	9.44	35.23	A	0.9794
1032	9.686	36.64	A	0.9794
1002	9.984	12.18	A	0.9794
999.6	10	7.776	A	0.9794
996.2	10.04	128	A	0.9794
992.7	10.07	8.36	A	0.9794
990	10.1	29.63	A	0.9794
979.2	10.21	0.07	A	0.9794
975.1	10.26	0.0568	A	0.9794
971	10.3	0.0154	A	0.9794
967.2	10.34	0.007	A	0.9794
964.1	10.37	0.0592	A	0.9794
955.3	10.47	0.0525	A	0.9794
939.7	10.64	0.0847	A	0.9794
931.8	10.73	1.536	A	0.9794
925.6	10.8	0.5559	A	0.9794
919.2	10.88	28.83	A	0.9794
918.8	10.88	12.04	A	0.9794
917.8	10.9	1.251	A	0.9794
894.8	11.18	0.2817	A	0.9794
880.7	11.35	0.5042	A	0.9794
867.3	11.53	127.4	A	0.9794
860.3	11.62	0.9356	A	0.9794
856.8	11.67	3.507	A	0.9794
854.1	11.71	1.419	A	0.9794
852.1	11.74	0.118	A	0.9794
846.6	11.81	21.4	A	0.9794
845	11.83	5.779	A	0.9794
838.8	11.92	0.7761	A	0.9794
836.8	11.95	6.306	A	0.9794
827.4	12.09	45.47	A	0.9794
809	12.36	0.425	A	0.9794
801.3	12.48	2.131	A	0.9794
801	12.48	3.162	A	0.9794
793	12.61	1.212	A	0.9794
787.2	12.7	48.39	A	0.9794
773.2	12.93	21.28	A	0.9794
768.7	13.01	0.4324	A	0.9794
762.4	13.12	5.997	A	0.9794
760.7	13.15	60.6	A	0.9794
756.2	13.22	5.519	A	0.9794
754.8	13.25	81.21	A	0.9794
747.9	13.37	17.5	A	0.9794
747	13.39	29.57	A	0.9794
742.8	13.46	13.03	A	0.9794
732.5	13.65	3.226	A	0.9794
727.2	13.75	0.4324	A	0.9794
723.7	13.82	27.06	A	0.9794
720.1	13.89	63.35	A	0.9794
714.9	13.99	10.96	A	0.9794
707.4	14.14	7.788	A	0.9794
700.4	14.28	0.912	A	0.9794
697.3	14.34	14.36	A	0.9794
695.9	14.37	55.57	A	0.9794
692.4	14.44	0.3668	A	0.9794
678.7	14.73	1.03	A	0.9794
677.5	14.76	5.055	A	0.9794
658.2	15.19	8.168	A	0.9794
654.8	15.27	0.322	A	0.9794
652.7	15.32	2.228	A	0.9794
635.9	15.72	59.35	A	0.9794
628.4	15.91	2.479	A	0.9794
624.3	16.02	4.797	A	0.9794
617.9	16.18	30.77	A	0.9794
617	16.21	6.73	A	0.9794
610.8	16.37	0.9506	A	0.9794
605.4	16.52	0.0606	A	0.9794
601.3	16.63	0.7202	A	0.9794
582.4	17.17	0.3796	A	0.9794
579.3	17.26	7.155	A	0.9794
564.1	17.73	21.18	A	0.9794
556.8	17.96	2.263	A	0.9794
552.8	18.09	0.0542	A	0.9794
545.1	18.34	0.0803	A	0.9794
527.6	18.95	0.716	A	0.9794
516.2	19.37	1.991	A	0.9794
513.8	19.46	2.552	A	0.9794
508.2	19.68	1.885	A	0.9794
492	20.33	3.482	A	0.9794
482.6	20.72	0.1866	A	0.9794
468.2	21.36	1.131	A	0.9794
466	21.46	0.0106	A	0.9794
463.4	21.58	0.2482	A	0.9794
460.6	21.71	1.097	A	0.9794
450.2	22.21	7.312	A	0.9794
440.2	22.72	0.6178	A	0.9794
436.7	22.9	1.638	A	0.9794
431.2	23.19	13.81	A	0.9794
425.9	23.48	4.822	A	0.9794
413.7	24.17	2.079	A	0.9794
410.4	24.36	0.8171	A	0.9794
405.4	24.67	0.8465	A	0.9794
403.1	24.81	3.267	A	0.9794
392.5	25.48	18.54	A	0.9794
388.8	25.72	6.537	A	0.9794
352.1	28.4	0.1251	A	0.9794
335.9	29.77	3.384	A	0.9794
318.1	31.44	3.703	A	0.9794
317.5	31.49	6.029	A	0.9794
303.7	32.93	16.37	A	0.9794
302.2	33.09	13.16	A	0.9794
289.2	34.58	0.0466	A	0.9794
271.2	36.88	13.71	A	0.9794
267.2	37.42	0.0469	A	0.9794
255.1	39.2	28.19	A	0.9794
233.8	42.78	1.531	A	0.9794
216.6	46.17	0.5449	A	0.9794
208.1	48.06	0.5897	A	0.9794
184.8	54.11	0.2788	A	0.9794
174.8	57.21	0.4305	A	0.9794
152.4	65.62	0.1972	A	0.9794
142.5	70.18	2.836	A	0.9794
138.2	72.37	2.408	A	0.9794
124.4	80.38	1.132	A	0.9794
110.9	90.19	1.288	A	0.9794
102.5	97.6	0.6538	A	0.9794
101.1	98.91	0.3425	A	0.9794
92.13	108.5	0.0412	A	0.9794
68.87	145.2	0.1835	A	0.9794
65.74	152.1	0.0095	A	0.9794
56.22	177.9	0.4476	A	0.9794
49.06	203.8	0.1896	A	0.9794
42.93	233	0.0276	A	0.9794
30.51	327.7	0.1328	A	0.9794
20.7	483.2	0.0454	A	0.9794
12.61	793	0.006	A	0.9794
5.45	1835	0.0264	A	0.9794
3.487	2868	0.0144	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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