NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	15.45	A	0.9595
3149	3.176	19.39	A	0.9595
3139	3.186	19.78	A	0.9595
3128	3.197	12.68	A	0.9595
3116	3.209	46.47	A	0.9595
3114	3.211	51.87	A	0.9595
3113	3.213	31.22	A	0.9595
3112	3.213	71.94	A	0.9595
3103	3.223	16.59	A	0.9595
3101	3.225	1.101	A	0.9595
3098	3.227	18.54	A	0.9595
3097	3.229	7.387	A	0.9595
3097	3.229	24.42	A	0.9595
3095	3.231	6.769	A	0.9595
3093	3.234	3.412	A	0.9595
3092	3.234	7.649	A	0.9595
3091	3.235	1.736	A	0.9595
3085	3.241	11.71	A	0.9595
3075	3.252	42.7	A	0.9595
3075	3.252	47.91	A	0.9595
3075	3.252	42.48	A	0.9595
3073	3.254	35.41	A	0.9595
3064	3.264	17.99	A	0.9595
3064	3.264	26.49	A	0.9595
3059	3.269	0.5887	A	0.9595
3059	3.269	1.078	A	0.9595
3059	3.269	0.6793	A	0.9595
3058	3.27	0.5071	A	0.9595
1594	6.274	0.2005	A	0.9523
1589	6.293	1.671	A	0.9523
1588	6.295	1.002	A	0.9523
1586	6.305	1.852	A	0.9523
1585	6.309	0.2286	A	0.9523
1578	6.335	19.16	A	0.9523
1578	6.337	3.527	A	0.9523
1577	6.342	9.345	A	0.9523
1576	6.346	1.227	A	0.9523
1569	6.371	0.5235	A	0.9523
1564	6.392	2.094	A	0.9523
1556	6.425	0.1891	A	0.9523
1556	6.426	2.456	A	0.9523
1555	6.43	0.2663	A	0.9523
1553	6.441	1.316	A	0.9523
1547	6.463	0.7223	A	0.9523
1532	6.529	1.333	A	0.9523
1523	6.566	10.39	A	0.9523
1512	6.612	10.29	A	0.9523
1506	6.642	21.45	A	0.9523
1491	6.705	18.52	A	0.9523
1487	6.727	27.32	A	0.9523
1483	6.744	4.461	A	0.9523
1479	6.76	1.187	A	0.9523
1469	6.806	3.228	A	0.9523
1462	6.84	11.45	A	0.9523
1457	6.865	30.43	A	0.9523
1452	6.889	3.145	A	0.9523
1448	6.904	4.693	A	0.9523
1447	6.913	10.5	A	0.9523
1436	6.964	21.45	A	0.9523
1429	6.997	35.4	A	0.9523
1427	7.006	8.379	A	0.9523
1424	7.021	16.55	A	0.9523
1405	7.118	3.4	A	0.9523
1400	7.141	11.95	A	0.9523
1390	7.195	9.441	A	0.9523
1373	7.284	36.68	A	0.9523
1363	7.335	2.303	A	0.9523
1358	7.366	32.89	A	0.9523
1355	7.379	4.026	A	0.9523
1351	7.404	2.708	A	0.9523
1339	7.467	4.497	A	0.9523
1337	7.478	4.155	A	0.9523
1329	7.525	0.4563	A	0.9523
1326	7.544	0.2876	A	0.9523
1320	7.578	1.242	A	0.9523
1319	7.581	0.6848	A	0.9523
1316	7.601	3.177	A	0.9523
1314	7.61	0.812	A	0.9523
1312	7.623	0.989	A	0.9523
1309	7.64	2.473	A	0.9523
1308	7.644	1.602	A	0.9523
1300	7.691	6.524	A	0.9523
1295	7.719	1.375	A	0.9523
1293	7.734	1.665	A	0.9523
1291	7.746	0.9524	A	0.9523
1281	7.809	2.187	A	0.9523
1276	7.838	0.2982	A	0.9523
1271	7.868	1.328	A	0.9523
1258	7.948	0.7476	A	0.9523
1254	7.975	3.092	A	0.9523
1250	8.002	0.6992	A	0.9523
1244	8.039	4.412	A	0.9523
1241	8.061	0.5045	A	0.9523
1235	8.096	0.4563	A	0.9523
1230	8.128	0.1816	A	0.9523
1221	8.19	0.6081	A	0.9523
1213	8.244	1.905	A	0.9523
1210	8.266	0.3487	A	0.9523
1205	8.296	0.9218	A	0.9523
1190	8.406	2.831	A	0.9523
1187	8.428	3.969	A	0.9523
1185	8.44	0.2442	A	0.9523
1181	8.467	3.976	A	0.9523
1179	8.484	0.0563	A	0.9523
1174	8.519	0.1267	A	0.9523
1162	8.602	0.6821	A	0.9523
1136	8.802	0.4172	A	0.9523
1130	8.848	0.0659	A	0.9523
1126	8.885	1.638	A	0.9523
1113	8.983	1.427	A	0.9523
1108	9.022	1.803	A	0.9523
1102	9.076	0.0622	A	0.9523
1094	9.142	1.262	A	0.9523
1087	9.196	1.415	A	0.9523
1076	9.29	1.111	A	0.9523
1062	9.413	5.435	A	0.9563
1059	9.439	1.166	A	0.9523
1058	9.448	2.2	A	0.9563
1052	9.506	5.092	A	0.9563
1047	9.555	1.168	A	0.9563
1043	9.585	0.4267	A	0.9563
1030	9.704	3.176	A	0.9563
1010	9.902	0.1653	A	0.9563
1003	9.974	1.933	A	0.9563
998.8	10.01	0.0031	A	0.9563
997.4	10.03	1.567	A	0.9563
982.9	10.17	0.0005	A	0.9563
981.6	10.19	0.0005	A	0.9563
981.4	10.19	0.0115	A	0.9563
978.9	10.22	0.0002	A	0.9563
968.5	10.33	0.3941	A	0.9563
966.9	10.34	0.4507	A	0.9563
941.1	10.63	1.175	A	0.9563
938.9	10.65	1.204	A	0.9563
935.4	10.69	0.0011	A	0.9563
935.1	10.69	1.795	A	0.9563
930.2	10.75	0.0019	A	0.9563
929.3	10.76	0.3131	A	0.9563
916.1	10.92	0.3901	A	0.9563
903	11.07	0.5094	A	0.9563
886.4	11.28	1.023	A	0.9563
884.3	11.31	0.0061	A	0.9563
868	11.52	1.607	A	0.9563
862.8	11.59	18.12	A	0.9563
859.8	11.63	7.47	A	0.9563
857.4	11.66	0.3381	A	0.9563
856.6	11.67	1.349	A	0.9563
853.2	11.72	5.216	A	0.9563
849.9	11.77	0.1136	A	0.9563
849.2	11.78	0.6781	A	0.9563
842	11.88	3.349	A	0.9563
838.2	11.93	11.14	A	0.9563
818.8	12.21	0.6443	A	0.9563
817.7	12.23	0.472	A	0.9563
807.4	12.39	6.897	A	0.9563
804.1	12.44	54.98	A	0.9563
796.6	12.55	0.0834	A	0.9563
783.3	12.77	1.01	A	0.9563
779.6	12.83	5.53	A	0.9563
773.7	12.93	0.0116	A	0.9563
768.4	13.01	0.9953	A	0.9563
762.5	13.12	4.883	A	0.9563
761	13.14	18.48	A	0.9563
756.6	13.22	73.07	A	0.9563
755.6	13.23	11.12	A	0.9563
755.2	13.24	37.1	A	0.9563
751.1	13.31	29.82	A	0.9563
749.6	13.34	76.3	A	0.9563
741.3	13.49	7.253	A	0.9563
737.3	13.56	2.439	A	0.9563
735.3	13.6	1.097	A	0.9563
724.2	13.81	0.0163	A	0.9563
717.2	13.94	10.86	A	0.9563
713.2	14.02	11.2	A	0.9563
711.8	14.05	2.938	A	0.9563
706.1	14.16	0.7698	A	0.9563
698	14.33	0.2486	A	0.9563
687.8	14.54	0.023	A	0.9563
674.8	14.82	0.1018	A	0.9563
671.3	14.9	1.592	A	0.9563
668.6	14.96	0.6162	A	0.9563
659.8	15.16	2.137	A	0.9563
651.5	15.35	0.3688	A	0.9563
645.7	15.49	1.86	A	0.9563
640	15.62	5.676	A	0.9563
636	15.72	0.3315	A	0.9563
634.5	15.76	5.281	A	0.9563
631.1	15.84	0.6218	A	0.9563
626.4	15.97	1.122	A	0.9563
622.3	16.07	2.186	A	0.9563
613.5	16.3	6.91	A	0.9563
605.1	16.53	0.7013	A	0.9563
593.3	16.85	0.0134	A	0.9563
577.1	17.33	0.5367	A	0.9563
576.6	17.34	4.661	A	0.9563
569.3	17.57	0.0653	A	0.9563
565	17.7	0.2422	A	0.9563
555.3	18.01	0.1207	A	0.9563
549.9	18.19	8.332	A	0.9563
543.1	18.41	3.441	A	0.9563
538.9	18.56	0.7907	A	0.9563
538	18.59	1.303	A	0.9563
533.6	18.74	1.294	A	0.9563
526	19.01	1.11	A	0.9563
515.3	19.41	0.0269	A	0.9563
498.8	20.05	1.222	A	0.9563
484.7	20.63	2.473	A	0.9563
483.6	20.68	0.0451	A	0.9563
474.5	21.08	0.695	A	0.9563
471.3	21.22	5.141	A	0.9563
449.1	22.27	0.7906	A	0.9563
448.5	22.3	1.272	A	0.9563
443.5	22.55	2.821	A	0.9563
438.9	22.78	0.0151	A	0.9563
430.6	23.22	0.0052	A	0.9563
427.3	23.4	0.0164	A	0.9563
415.9	24.04	0.1454	A	0.9563
415.3	24.08	1.271	A	0.9563
404.5	24.72	0.8269	A	0.9563
390.9	25.58	0.6866	A	0.9563
387.4	25.81	1.502	A	0.9563
378.3	26.43	0.0626	A	0.9563
362.6	27.58	0.2368	A	0.9563
349.6	28.61	0.1085	A	0.9563
342.1	29.23	0.5148	A	0.9563
336.9	29.68	0.058	A	0.9563
306.7	32.6	1.345	A	0.9563
302.6	33.05	0.1519	A	0.9563
295.9	33.79	0.2183	A	0.9563
290.8	34.39	0.1004	A	0.9563
275.1	36.35	0.0107	A	0.9563
273.4	36.58	0.0332	A	0.9563
261.7	38.21	0.0797	A	0.9563
252	39.68	0.2269	A	0.9563
248.2	40.3	0.2355	A	0.9563
217.8	45.91	0.2237	A	0.9563
211.9	47.19	0.1167	A	0.9563
177.1	56.47	0.3012	A	0.9563
171.3	58.37	0.3713	A	0.9563
158.6	63.06	0.0175	A	0.9563
156.1	64.06	0.0663	A	0.9563
141.6	70.63	0.0774	A	0.9563
135.5	73.79	0.9524	A	0.9563
133.1	75.16	0.6094	A	0.9563
120.8	82.8	0.1291	A	0.9563
110.1	90.85	0.0072	A	0.9563
91.68	109.1	0.003	A	0.9563
77.93	128.3	0.2207	A	0.9563
73.42	136.2	0.5231	A	0.9563
69.19	144.5	0.2469	A	0.9563
57.65	173.5	0.0385	A	0.9563
55.92	178.8	0.0078	A	0.9563
46.52	214.9	0.5108	A	0.9563
40.37	247.7	0.0018	A	0.9563
19.44	514.4	0.065	A	0.9563
8.976	1114	0.0024	A	0.9563
6.322	1582	0.0024	A	0.9563
4.167	2400	0.0001	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