NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	13.34	A	0.9595
3155	3.17	40.23	A	0.9595
3154	3.171	23.55	A	0.9595
3152	3.173	49.1	A	0.9595
3134	3.191	3.032	A	0.9595
3133	3.192	25.16	A	0.9595
3126	3.199	197.2	A	0.9595
3125	3.2	29.56	A	0.9595
3122	3.203	177.7	A	0.9595
3113	3.212	8.922	A	0.9595
3108	3.218	19.65	A	0.9595
3106	3.219	11.9	A	0.9595
3105	3.22	23.66	A	0.9595
3105	3.221	33.71	A	0.9595
3103	3.223	1.986	A	0.9595
3102	3.223	50.33	A	0.9595
3100	3.226	12.02	A	0.9595
3099	3.227	0.7254	A	0.9595
3097	3.229	1.601	A	0.9595
3096	3.23	12.32	A	0.9595
3087	3.239	47.84	A	0.9595
3087	3.24	67.36	A	0.9595
3085	3.241	11.61	A	0.9595
3084	3.243	17.19	A	0.9595
3083	3.244	30.91	A	0.9595
3082	3.245	23.06	A	0.9595
3077	3.25	15.55	A	0.9595
3073	3.254	0.2488	A	0.9595
3073	3.254	0.5163	A	0.9595
3073	3.254	3.236	A	0.9595
3071	3.256	0.4187	A	0.9595
3070	3.257	0.3197	A	0.9595
1591	6.287	1.791	A	0.9523
1586	6.305	3.129	A	0.9523
1585	6.311	1.262	A	0.9523
1583	6.318	93.09	A	0.9523
1576	6.347	127.9	A	0.9523
1572	6.362	189	A	0.9523
1570	6.371	14.49	A	0.9523
1565	6.391	1154	A	0.9523
1555	6.429	499.7	A	0.9523
1551	6.446	0.9446	A	0.9523
1551	6.449	1517	A	0.9523
1547	6.463	380.3	A	0.9523
1547	6.465	1915	A	0.9523
1545	6.473	1111	A	0.9523
1536	6.512	240.9	A	0.9523
1530	6.535	399.3	A	0.9523
1520	6.579	5.125	A	0.9523
1498	6.677	27.58	A	0.9523
1495	6.689	344.5	A	0.9523
1490	6.713	86.11	A	0.9523
1488	6.723	285.4	A	0.9523
1483	6.741	1.656	A	0.9523
1480	6.756	23.4	A	0.9523
1475	6.778	54.12	A	0.9523
1465	6.828	149.2	A	0.9523
1461	6.846	49.49	A	0.9523
1451	6.894	73.79	A	0.9523
1448	6.906	9.139	A	0.9523
1446	6.913	23.21	A	0.9523
1442	6.935	10.56	A	0.9523
1436	6.962	109.6	A	0.9523
1432	6.981	1.681	A	0.9523
1426	7.011	534.3	A	0.9523
1418	7.052	5.187	A	0.9523
1413	7.08	19.1	A	0.9523
1409	7.096	1125	A	0.9523
1397	7.159	116.9	A	0.9523
1393	7.178	50.37	A	0.9523
1387	7.207	23.58	A	0.9523
1368	7.31	119.1	A	0.9523
1343	7.448	41.75	A	0.9523
1339	7.471	82.25	A	0.9523
1337	7.479	2.881	A	0.9523
1329	7.525	25.6	A	0.9523
1326	7.539	127.8	A	0.9523
1321	7.569	203.6	A	0.9523
1318	7.585	381.9	A	0.9523
1316	7.597	114.1	A	0.9523
1314	7.608	164.2	A	0.9523
1311	7.629	173.4	A	0.9523
1304	7.668	149.6	A	0.9523
1303	7.675	901.1	A	0.9523
1301	7.687	4.116	A	0.9523
1299	7.7	278.9	A	0.9523
1296	7.717	81.33	A	0.9523
1293	7.736	639	A	0.9523
1292	7.74	14.13	A	0.9523
1286	7.778	176.4	A	0.9523
1282	7.8	344.2	A	0.9523
1273	7.855	4.618	A	0.9523
1263	7.916	23.49	A	0.9523
1255	7.971	1187	A	0.9523
1249	8.005	87.53	A	0.9523
1245	8.032	748.9	A	0.9523
1241	8.06	11.75	A	0.9523
1233	8.109	2.059	A	0.9523
1230	8.129	1545	A	0.9523
1224	8.171	1026	A	0.9523
1218	8.209	86.29	A	0.9523
1209	8.271	326.1	A	0.9523
1207	8.283	28.92	A	0.9523
1204	8.307	244.5	A	0.9523
1197	8.354	6.147	A	0.9523
1188	8.419	331.1	A	0.9523
1187	8.422	32.58	A	0.9523
1186	8.434	77.84	A	0.9523
1184	8.444	1.889	A	0.9523
1180	8.471	47.44	A	0.9523
1177	8.497	3.761	A	0.9523
1149	8.702	11.32	A	0.9523
1131	8.843	2.943	A	0.9523
1118	8.944	7.867	A	0.9523
1114	8.973	5.564	A	0.9523
1113	8.982	29.46	A	0.9523
1102	9.078	378.7	A	0.9523
1101	9.082	11.79	A	0.9523
1082	9.239	14.76	A	0.9523
1076	9.291	27.57	A	0.9523
1060	9.431	23.5	A	0.9523
1060	9.435	3.288	A	0.9563
1058	9.448	16.14	A	0.9523
1058	9.453	0.9315	A	0.9563
1053	9.493	0.4991	A	0.9563
1049	9.53	9.061	A	0.9563
1042	9.598	1.11	A	0.9563
1027	9.741	0.7194	A	0.9563
1010	9.903	1.353	A	0.9563
1005	9.948	84.79	A	0.9563
996.6	10.03	0.1034	A	0.9563
995.9	10.04	0.1248	A	0.9563
994.4	10.06	65.58	A	0.9563
993.9	10.06	184.5	A	0.9563
993.3	10.07	35.74	A	0.9563
992	10.08	0.0016	A	0.9563
991.4	10.09	4.403	A	0.9563
990.6	10.09	0.016	A	0.9563
989.5	10.11	4.147	A	0.9563
980.8	10.2	0.113	A	0.9563
979.1	10.21	0.2039	A	0.9563
949.4	10.53	1.841	A	0.9563
947.5	10.55	0.3363	A	0.9563
943.3	10.6	0.9771	A	0.9563
942	10.62	1.089	A	0.9563
939.5	10.64	0.2405	A	0.9563
910	10.99	26.36	A	0.9563
901.1	11.1	0.0594	A	0.9563
896.7	11.15	0.704	A	0.9563
884.1	11.31	208.8	A	0.9563
874.8	11.43	0.2053	A	0.9563
873.3	11.45	10.24	A	0.9563
868	11.52	4.358	A	0.9563
864.7	11.56	0.6074	A	0.9563
864.1	11.57	27.16	A	0.9563
862	11.6	2.358	A	0.9563
861.3	11.61	6.868	A	0.9563
859.9	11.63	5.98	A	0.9563
855.1	11.69	23.05	A	0.9563
848	11.79	11.37	A	0.9563
846.5	11.81	108.6	A	0.9563
843.5	11.85	0.9888	A	0.9563
819.4	12.2	0.0102	A	0.9563
800.4	12.49	9.697	A	0.9563
797.1	12.55	27.68	A	0.9563
787.4	12.7	24.05	A	0.9563
777	12.87	55.62	A	0.9563
771.8	12.96	137	A	0.9563
770.7	12.97	1.716	A	0.9563
767.4	13.03	5.272	A	0.9563
761.7	13.13	21.45	A	0.9563
758.4	13.19	3.083	A	0.9563
756.8	13.21	151.2	A	0.9563
756.4	13.22	83.19	A	0.9563
755.8	13.23	50.49	A	0.9563
746	13.4	0.1339	A	0.9563
743.1	13.46	0.2738	A	0.9563
736.8	13.57	0.2038	A	0.9563
732.2	13.66	56.22	A	0.9563
725	13.79	40.5	A	0.9563
718.1	13.93	8.045	A	0.9563
710.6	14.07	16.36	A	0.9563
707.4	14.14	185.8	A	0.9563
703.7	14.21	2.884	A	0.9563
700.8	14.27	6.895	A	0.9563
695.5	14.38	0.1362	A	0.9563
692.5	14.44	2.796	A	0.9563
686.6	14.57	8.638	A	0.9563
680.8	14.69	2.598	A	0.9563
679.5	14.72	1.079	A	0.9563
663.2	15.08	0.8424	A	0.9563
657.8	15.2	2.191	A	0.9563
655.3	15.26	146.1	A	0.9563
647.9	15.43	90.48	A	0.9563
634.4	15.76	5.179	A	0.9563
633.2	15.79	7.958	A	0.9563
628.2	15.92	11.56	A	0.9563
626.9	15.95	24.31	A	0.9563
623.9	16.03	20.2	A	0.9563
617.5	16.19	1.66	A	0.9563
610.1	16.39	4.696	A	0.9563
596.8	16.76	2.332	A	0.9563
594.9	16.81	0.274	A	0.9563
578.2	17.3	0.6412	A	0.9563
568.8	17.58	18.98	A	0.9563
559.2	17.88	0.8231	A	0.9563
549.4	18.2	0.0902	A	0.9563
545.5	18.33	0.4221	A	0.9563
541.1	18.48	0.0325	A	0.9563
536.3	18.65	0.0442	A	0.9563
525.4	19.03	1.283	A	0.9563
516.8	19.35	7.371	A	0.9563
499.5	20.02	1.438	A	0.9563
490.3	20.39	4.848	A	0.9563
487.9	20.5	7.149	A	0.9563
481	20.79	0.2184	A	0.9563
469.9	21.28	0.3258	A	0.9563
459.1	21.78	11.37	A	0.9563
450	22.22	1.617	A	0.9563
449.7	22.24	0.6014	A	0.9563
441.6	22.65	10.19	A	0.9563
431.7	23.17	0.6977	A	0.9563
425.1	23.53	7.043	A	0.9563
421.9	23.7	5.031	A	0.9563
421.7	23.72	24.69	A	0.9563
414.3	24.14	1.309	A	0.9563
410	24.39	3.629	A	0.9563
406.9	24.57	0.9669	A	0.9563
402.3	24.86	2.687	A	0.9563
397.5	25.16	5.333	A	0.9563
393.4	25.42	0.1923	A	0.9563
387.2	25.83	0.3108	A	0.9563
362.7	27.57	0.3639	A	0.9563
356.7	28.04	0.2444	A	0.9563
344.2	29.05	9.727	A	0.9563
341.8	29.26	0.849	A	0.9563
315.3	31.72	0.0012	A	0.9563
297.6	33.6	7.409	A	0.9563
271.6	36.82	0.0334	A	0.9563
269.2	37.14	0.5075	A	0.9563
266.5	37.53	0.2103	A	0.9563
254.8	39.25	80.18	A	0.9563
238.9	41.85	6.207	A	0.9563
234	42.74	2.417	A	0.9563
220.4	45.37	0.0804	A	0.9563
201.2	49.69	0.031	A	0.9563
184.7	54.14	1.753	A	0.9563
177.5	56.33	0.5169	A	0.9563
169.7	58.91	8.2	A	0.9563
158.1	63.26	0.0526	A	0.9563
139.8	71.55	0.3971	A	0.9563
137.6	72.69	5.392	A	0.9563
127.4	78.52	0.1964	A	0.9563
124.5	80.33	0.845	A	0.9563
107.9	92.68	2.783	A	0.9563
100.6	99.42	0.0121	A	0.9563
96.02	104.1	0.0204	A	0.9563
73.65	135.8	0.0667	A	0.9563
70.13	142.6	0.3997	A	0.9563
68.74	145.5	0.0159	A	0.9563
65.27	153.2	0.0125	A	0.9563
55.38	180.6	0.4819	A	0.9563
45.82	218.3	0.2406	A	0.9563
38.55	259.4	0.434	A	0.9563
33.83	295.6	0.0076	A	0.9563
31.24	320.1	0.0786	A	0.9563
9.527	1050	0.008	A	0.9563
5.561	1798	0.0029	A	0.9563
3.366	2971	0.0249	A	0.9563
1.616	6189	0.0161	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