NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	1.284	A	0.9597
3146	3.178	13.68	A	0.9597
3128	3.197	57.61	A	0.9597
3128	3.197	26.39	A	0.9597
3122	3.204	26.92	A	0.9597
3121	3.204	112.3	A	0.9597
3120	3.205	25.95	A	0.9597
3110	3.215	1.852	A	0.9597
3109	3.217	3.347	A	0.9597
3107	3.218	2.574	A	0.9597
3103	3.223	7.005	A	0.9597
3102	3.223	4.055	A	0.9597
3102	3.224	12.34	A	0.9597
3100	3.225	10.56	A	0.9597
3099	3.227	8.614	A	0.9597
3097	3.229	9.469	A	0.9597
3088	3.239	22.54	A	0.9597
3085	3.241	36.21	A	0.9597
3082	3.245	22.18	A	0.9597
3081	3.246	0.6165	A	0.9597
3081	3.246	11.77	A	0.9597
3078	3.249	8.248	A	0.9597
3076	3.252	0.2576	A	0.9597
3073	3.254	0.3529	A	0.9597
1611	6.207	0.1486	A	0.9691
1609	6.216	43.06	A	0.9691
1602	6.242	13.79	A	0.9691
1600	6.25	254	A	0.9691
1587	6.299	207.7	A	0.9691
1584	6.314	162.3	A	0.9691
1578	6.338	1159	A	0.9691
1575	6.351	450.2	A	0.9691
1570	6.368	1627	A	0.9691
1568	6.379	570.4	A	0.9691
1561	6.407	46.94	A	0.9691
1556	6.426	35.03	A	0.9691
1543	6.481	18.38	A	0.9691
1537	6.506	46.18	A	0.9691
1519	6.582	116.8	A	0.9691
1501	6.664	115.2	A	0.9691
1494	6.695	240.7	A	0.9691
1490	6.711	59	A	0.9691
1486	6.73	187.3	A	0.9691
1484	6.737	56.64	A	0.9691
1477	6.772	18.56	A	0.9691
1471	6.8	276.3	A	0.9691
1467	6.817	1.243	A	0.9691
1455	6.871	12.93	A	0.9691
1445	6.918	40.76	A	0.9691
1439	6.947	9.644	A	0.9691
1434	6.975	9.965	A	0.9691
1414	7.073	2.006	A	0.9691
1407	7.107	25.23	A	0.9691
1401	7.14	16.64	A	0.9691
1380	7.245	81.74	A	0.9691
1374	7.281	49	A	0.9691
1358	7.362	21.94	A	0.9691
1354	7.387	22.6	A	0.9691
1352	7.397	22.72	A	0.9691
1346	7.428	66.82	A	0.9691
1337	7.477	175.4	A	0.9691
1337	7.481	297.1	A	0.9691
1336	7.487	12.23	A	0.9691
1327	7.538	126.4	A	0.9691
1317	7.592	6.62	A	0.9691
1313	7.617	3.101	A	0.9691
1309	7.64	17.74	A	0.9691
1299	7.698	29.68	A	0.9691
1291	7.743	8.328	A	0.9691
1287	7.772	53.43	A	0.9691
1280	7.812	92.78	A	0.9691
1268	7.888	171.6	A	0.9691
1261	7.933	32.36	A	0.9691
1255	7.966	370.3	A	0.9691
1253	7.981	718.9	A	0.9691
1250	8	21.02	A	0.9691
1245	8.031	88.47	A	0.9691
1238	8.079	1.778	A	0.9691
1230	8.129	2660	A	0.9691
1213	8.246	4.893	A	0.9691
1203	8.312	0.3573	A	0.9691
1198	8.347	17.22	A	0.9691
1195	8.37	242.9	A	0.9691
1176	8.503	40.72	A	0.9691
1175	8.51	10.48	A	0.9691
1162	8.607	24.23	A	0.9691
1151	8.687	39.17	A	0.9691
1147	8.717	0.1158	A	0.9691
1123	8.905	13.58	A	0.9691
1119	8.935	2.65	A	0.9691
1109	9.017	143.7	A	0.9691
1107	9.036	399.7	A	0.9691
1102	9.071	131	A	0.9691
1089	9.185	1.653	A	0.9691
1086	9.205	40.27	A	0.9794
1075	9.3	1.915	A	0.9794
1068	9.364	15.8	A	0.9794
1066	9.38	3.434	A	0.9794
1056	9.472	73.82	A	0.9794
1031	9.696	1.003	A	0.9794
1001	9.985	38.14	A	0.9794
997.7	10.02	19.22	A	0.9794
990.4	10.1	3.085	A	0.9794
989.5	10.11	0.3768	A	0.9794
979.7	10.21	0.0664	A	0.9794
976.6	10.24	0.0077	A	0.9794
965.3	10.36	0.032	A	0.9794
957.6	10.44	0.1145	A	0.9794
957	10.45	0.1051	A	0.9794
956.2	10.46	0.0077	A	0.9794
940	10.64	0.17	A	0.9794
929.8	10.76	21.08	A	0.9794
929.4	10.76	0.5241	A	0.9794
919.4	10.88	0.3847	A	0.9794
897.8	11.14	0.19	A	0.9794
891.2	11.22	0.0341	A	0.9794
888	11.26	0.1533	A	0.9794
882.2	11.34	0.1235	A	0.9794
855.7	11.69	1.124	A	0.9794
855.3	11.69	5.672	A	0.9794
852.5	11.73	0.1759	A	0.9794
850.4	11.76	18.52	A	0.9794
839.9	11.91	4.457	A	0.9794
835.9	11.96	29.21	A	0.9794
813.8	12.29	1.112	A	0.9794
811.2	12.33	10.75	A	0.9794
809	12.36	0.1641	A	0.9794
803.1	12.45	5.123	A	0.9794
797.8	12.53	15.8	A	0.9794
792.9	12.61	23.14	A	0.9794
787.5	12.7	49.36	A	0.9794
772.7	12.94	85.75	A	0.9794
767.7	13.03	19.81	A	0.9794
761.5	13.13	44.4	A	0.9794
755.3	13.24	85.95	A	0.9794
748.4	13.36	16.64	A	0.9794
744.6	13.43	7.934	A	0.9794
744.1	13.44	11.65	A	0.9794
743.4	13.45	3.382	A	0.9794
732.2	13.66	3.655	A	0.9794
727.4	13.75	1.19	A	0.9794
709	14.1	0.0933	A	0.9794
707.9	14.13	110.8	A	0.9794
700.4	14.28	1.389	A	0.9794
692.6	14.44	3.677	A	0.9794
688.8	14.52	4.988	A	0.9794
682.9	14.64	12.34	A	0.9794
673	14.86	11.01	A	0.9794
657	15.22	13.46	A	0.9794
638.4	15.66	0.1327	A	0.9794
632.1	15.82	2.812	A	0.9794
630.2	15.87	124.1	A	0.9794
617.3	16.2	4.742	A	0.9794
614.2	16.28	0.8298	A	0.9794
613.4	16.3	1.065	A	0.9794
605.2	16.52	2.16	A	0.9794
603.9	16.56	2.079	A	0.9794
603.1	16.58	1.803	A	0.9794
585.8	17.07	0.4746	A	0.9794
575.3	17.38	0.6596	A	0.9794
563.1	17.76	7.279	A	0.9794
549.3	18.21	1.06	A	0.9794
546.4	18.3	2.197	A	0.9794
535.5	18.68	0.0527	A	0.9794
514.7	19.43	0.2133	A	0.9794
502.2	19.91	2.64	A	0.9794
500	20	2.599	A	0.9794
491.8	20.33	1.89	A	0.9794
483	20.7	0.2598	A	0.9794
476.7	20.98	3.437	A	0.9794
469.7	21.29	0.5055	A	0.9794
461.5	21.67	0.0149	A	0.9794
459.4	21.77	0.1984	A	0.9794
451.4	22.15	0.6435	A	0.9794
437.8	22.84	1.191	A	0.9794
424.1	23.58	0.3426	A	0.9794
420.8	23.76	0.069	A	0.9794
415.2	24.09	11.98	A	0.9794
406.2	24.62	0.7774	A	0.9794
397.8	25.14	0.3819	A	0.9794
388.9	25.71	0.4483	A	0.9794
369.3	27.08	11.03	A	0.9794
340.6	29.36	23.63	A	0.9794
333.6	29.98	1.545	A	0.9794
329.4	30.36	0.7419	A	0.9794
312.2	32.03	0.6316	A	0.9794
304.7	32.82	25.73	A	0.9794
301.8	33.13	2.22	A	0.9794
290.2	34.45	0.1082	A	0.9794
276.7	36.14	5.05	A	0.9794
264.6	37.8	0.2114	A	0.9794
242.6	41.21	1.597	A	0.9794
218.7	45.73	0.505	A	0.9794
187.4	53.36	1.214	A	0.9794
172.9	57.83	1.109	A	0.9794
166.1	60.21	1.901	A	0.9794
147.9	67.61	0.1422	A	0.9794
134.2	74.49	0.022	A	0.9794
125.7	79.52	1.142	A	0.9794
116.6	85.76	1.082	A	0.9794
110.1	90.8	1.256	A	0.9794
105.1	95.16	1.576	A	0.9794
70.41	142	0.3202	A	0.9794
68.94	145.1	0.0087	A	0.9794
61.02	163.9	0.2906	A	0.9794
59.72	167.4	0.0279	A	0.9794
23.91	418.3	0.065	A	0.9794
18.35	545	0.0694	A	0.9794
9.829	1017	0.0318	A	0.9794
8.514	1175	0.0099	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