NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	21.63	A	0.9595
3140	3.184	1.386	A	0.9595
3138	3.187	32.52	A	0.9595
3117	3.208	37.02	A	0.9595
3115	3.21	31.89	A	0.9595
3114	3.211	30.24	A	0.9595
3113	3.212	69.85	A	0.9595
3113	3.212	36.31	A	0.9595
3102	3.224	17.1	A	0.9595
3101	3.224	9.383	A	0.9595
3100	3.225	12.14	A	0.9595
3098	3.227	9.717	A	0.9595
3098	3.228	8.509	A	0.9595
3096	3.23	15.86	A	0.9595
3094	3.232	3.335	A	0.9595
3092	3.234	4.188	A	0.9595
3091	3.235	2.625	A	0.9595
3085	3.241	12.2	A	0.9595
3085	3.241	7.694	A	0.9595
3075	3.252	31.06	A	0.9595
3075	3.252	53.15	A	0.9595
3074	3.253	59.01	A	0.9595
3064	3.264	20.42	A	0.9595
3063	3.264	37.27	A	0.9595
3063	3.264	1.694	A	0.9595
3059	3.269	1.653	A	0.9595
3059	3.269	0.523	A	0.9595
3059	3.269	0.5953	A	0.9595
1591	6.286	0.0138	A	0.9523
1589	6.292	0.3909	A	0.9523
1589	6.295	0.3858	A	0.9523
1587	6.299	0.1026	A	0.9523
1582	6.323	8.679	A	0.9523
1580	6.329	1.87	A	0.9523
1577	6.34	1.52	A	0.9523
1577	6.343	9.54	A	0.9523
1574	6.353	11.81	A	0.9523
1569	6.375	0.5935	A	0.9523
1564	6.393	0.1467	A	0.9523
1560	6.409	4.649	A	0.9523
1560	6.41	0.547	A	0.9523
1558	6.419	1.53	A	0.9523
1555	6.432	1.041	A	0.9523
1542	6.485	0.0437	A	0.9523
1539	6.5	12.27	A	0.9523
1522	6.569	19.45	A	0.9523
1520	6.578	1.234	A	0.9523
1499	6.67	1.393	A	0.9523
1495	6.691	12.06	A	0.9523
1485	6.734	0.1215	A	0.9523
1481	6.753	27.62	A	0.9523
1479	6.762	4.696	A	0.9523
1468	6.811	5.18	A	0.9523
1465	6.825	0.1976	A	0.9523
1463	6.835	17.28	A	0.9523
1459	6.855	28.08	A	0.9523
1449	6.901	9.61	A	0.9523
1444	6.925	18.99	A	0.9523
1436	6.966	37.83	A	0.9523
1431	6.988	31.56	A	0.9523
1427	7.009	33.56	A	0.9523
1410	7.09	10.45	A	0.9523
1401	7.139	25.64	A	0.9523
1395	7.17	8.267	A	0.9523
1383	7.232	25.36	A	0.9523
1375	7.27	9.738	A	0.9523
1363	7.339	16.67	A	0.9523
1360	7.353	7.211	A	0.9523
1356	7.373	4.748	A	0.9523
1341	7.456	0.278	A	0.9523
1338	7.471	0.425	A	0.9523
1332	7.506	5.049	A	0.9523
1330	7.518	0.0732	A	0.9523
1327	7.539	1.763	A	0.9523
1325	7.548	2.25	A	0.9523
1321	7.572	1.393	A	0.9523
1317	7.591	0.3818	A	0.9523
1317	7.594	1.041	A	0.9523
1313	7.615	1.812	A	0.9523
1310	7.635	1.524	A	0.9523
1305	7.663	1.143	A	0.9523
1294	7.73	1.047	A	0.9523
1292	7.739	0.3022	A	0.9523
1288	7.764	1.523	A	0.9523
1283	7.793	0.0257	A	0.9523
1277	7.829	2.357	A	0.9523
1273	7.854	1.211	A	0.9523
1269	7.879	2.07	A	0.9523
1262	7.925	0.0959	A	0.9523
1256	7.964	1.348	A	0.9523
1253	7.981	5.277	A	0.9523
1247	8.021	3.089	A	0.9523
1244	8.04	2.511	A	0.9523
1238	8.075	1.578	A	0.9523
1237	8.083	4.879	A	0.9523
1229	8.138	4.939	A	0.9523
1221	8.187	2.108	A	0.9523
1209	8.269	1.887	A	0.9523
1202	8.318	1.386	A	0.9523
1200	8.331	0.93	A	0.9523
1189	8.412	4.795	A	0.9523
1182	8.457	1.202	A	0.9523
1181	8.464	3.543	A	0.9523
1179	8.48	2.435	A	0.9523
1175	8.512	0.102	A	0.9523
1153	8.673	0.022	A	0.9523
1147	8.721	0.1655	A	0.9523
1128	8.866	0.6905	A	0.9523
1120	8.931	1.683	A	0.9523
1115	8.969	3.447	A	0.9523
1110	9.013	1.191	A	0.9523
1102	9.074	1.3	A	0.9523
1093	9.146	0.2955	A	0.9523
1089	9.185	1.121	A	0.9523
1085	9.22	0.1092	A	0.9523
1077	9.289	0.1872	A	0.9523
1059	9.44	0.4238	A	0.9523
1059	9.444	5.171	A	0.9563
1056	9.469	2.081	A	0.9563
1051	9.516	7.023	A	0.9563
1040	9.617	1.281	A	0.9563
1022	9.787	0.2277	A	0.9563
1010	9.899	0.1742	A	0.9563
1001	9.986	0.254	A	0.9563
997.7	10.02	1.614	A	0.9563
995.3	10.05	0.8558	A	0.9563
982.5	10.18	0.0035	A	0.9563
981.8	10.19	0.0001	A	0.9563
981.1	10.19	0.0076	A	0.9563
968.4	10.33	0.2479	A	0.9563
967.1	10.34	0.0394	A	0.9563
967	10.34	1.046	A	0.9563
946.3	10.57	0.45	A	0.9563
944.7	10.59	0.3074	A	0.9563
940.8	10.63	0.0827	A	0.9563
936.2	10.68	0.3194	A	0.9563
935.5	10.69	1.283	A	0.9563
930.6	10.75	0.7568	A	0.9563
898.6	11.13	0.4783	A	0.9563
888.1	11.26	0.0217	A	0.9563
885.7	11.29	1.534	A	0.9563
884.3	11.31	0.7869	A	0.9563
884	11.31	0.0353	A	0.9563
866	11.55	0.2272	A	0.9563
861.1	11.61	0.3489	A	0.9563
858.2	11.65	0.8511	A	0.9563
857.3	11.66	0.907	A	0.9563
854.6	11.7	0.9771	A	0.9563
853.2	11.72	3.885	A	0.9563
848.1	11.79	31.3	A	0.9563
820.5	12.19	0.109	A	0.9563
819.4	12.2	1.511	A	0.9563
818	12.22	0.0648	A	0.9563
814.5	12.28	6.135	A	0.9563
809.9	12.35	0.2022	A	0.9563
803.3	12.45	56.87	A	0.9563
795.6	12.57	6.533	A	0.9563
794	12.59	27.9	A	0.9563
788	12.69	0.4297	A	0.9563
786.3	12.72	10.26	A	0.9563
778.3	12.85	0.0709	A	0.9563
767.6	13.03	1.491	A	0.9563
764.6	13.08	33.16	A	0.9563
759	13.17	4.198	A	0.9563
755.5	13.24	2.821	A	0.9563
753.2	13.28	102.1	A	0.9563
752.2	13.29	29.14	A	0.9563
750.4	13.33	75.79	A	0.9563
741.7	13.48	1.082	A	0.9563
741	13.49	1.111	A	0.9563
737.4	13.56	1.398	A	0.9563
724.5	13.8	0.1129	A	0.9563
720.8	13.87	3.854	A	0.9563
709.9	14.09	3.578	A	0.9563
701.2	14.26	1.255	A	0.9563
700.9	14.27	0.296	A	0.9563
697	14.35	6.62	A	0.9563
686.9	14.56	0.8554	A	0.9563
684.9	14.6	0.1132	A	0.9563
668.4	14.96	2.388	A	0.9563
660.8	15.13	1.701	A	0.9563
660	15.15	0.0339	A	0.9563
652.6	15.32	0.0071	A	0.9563
646.4	15.47	0.4783	A	0.9563
637.2	15.69	14.02	A	0.9563
635.2	15.74	9.052	A	0.9563
627.1	15.95	0.2136	A	0.9563
626.6	15.96	3.094	A	0.9563
622.4	16.07	1.508	A	0.9563
618.2	16.18	0.9403	A	0.9563
601.7	16.62	1.536	A	0.9563
597.2	16.74	0.7556	A	0.9563
595.1	16.8	0.4581	A	0.9563
583.3	17.14	2.334	A	0.9563
581.4	17.2	15.26	A	0.9563
575.2	17.38	0.7602	A	0.9563
556.9	17.96	0.0014	A	0.9563
554.3	18.04	1.029	A	0.9563
550.4	18.17	0.027	A	0.9563
546.1	18.31	3.625	A	0.9563
538.6	18.57	0.3352	A	0.9563
534	18.73	0.2582	A	0.9563
527.7	18.95	0.012	A	0.9563
514	19.46	1.044	A	0.9563
506.1	19.76	0.5242	A	0.9563
499.5	20.02	0.6069	A	0.9563
488.1	20.49	0.0404	A	0.9563
478	20.92	0.5366	A	0.9563
473.7	21.11	8.351	A	0.9563
464.5	21.53	0.0936	A	0.9563
459.9	21.74	0.1781	A	0.9563
459.6	21.76	2.856	A	0.9563
453.8	22.03	4.009	A	0.9563
442	22.63	1.323	A	0.9563
441	22.68	2.182	A	0.9563
426.7	23.43	0.3242	A	0.9563
419.5	23.84	0.0772	A	0.9563
414.2	24.14	1.318	A	0.9563
405.4	24.67	0.0598	A	0.9563
389.4	25.68	0.2049	A	0.9563
383	26.11	0.0129	A	0.9563
372.5	26.84	0.1417	A	0.9563
353.1	28.32	0.0517	A	0.9563
334.2	29.92	0.9873	A	0.9563
333	30.03	0.2645	A	0.9563
332.2	30.1	0.6519	A	0.9563
327.9	30.5	0.1417	A	0.9563
301.7	33.14	0.3289	A	0.9563
298.4	33.52	0.0472	A	0.9563
296.6	33.72	0.4174	A	0.9563
295	33.9	0.406	A	0.9563
291.2	34.34	0.0564	A	0.9563
269.4	37.11	0.0205	A	0.9563
257.8	38.8	0.0331	A	0.9563
249.8	40.03	0.6619	A	0.9563
248.5	40.24	0.467	A	0.9563
216.3	46.24	0.011	A	0.9563
175.6	56.96	0.0528	A	0.9563
173.1	57.78	0.5769	A	0.9563
160.5	62.32	0.0484	A	0.9563
148.3	67.45	0.0681	A	0.9563
146.5	68.26	0.2614	A	0.9563
137.5	72.73	0.192	A	0.9563
129.8	77.02	0.0488	A	0.9563
121	82.64	0.0392	A	0.9563
109.6	91.22	0.29	A	0.9563
104.1	96.05	0.9733	A	0.9563
85.1	117.5	1.575	A	0.9563
72.89	137.2	0.0173	A	0.9563
69.44	144	0.0054	A	0.9563
64.52	155	0.1558	A	0.9563
50.72	197.2	0.0855	A	0.9563
50.09	199.6	0.249	A	0.9563
31.59	316.6	0.0017	A	0.9563
20.61	485.2	0.0341	A	0.9563
10.13	987.1	0.0001	A	0.9563
8.112	1233	0.0008	A	0.9563
5.111	1957	0.0063	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