NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.216	6.75	A'	0.9595
3095	3.231	1.29	A'	0.9595
3089	3.237	12.2	A'	0.9595
3089	3.238	12.3	A'	0.9595
3085	3.241	33.2	A'	0.9595
3084	3.243	45.3	A'	0.9595
3083	3.243	46.9	A'	0.9595
3083	3.244	20.8	A'	0.9595
3073	3.254	4.73	A'	0.9595
3071	3.257	2.66	A'	0.9595
3067	3.26	3.14	A'	0.9595
3067	3.261	1.52	A'	0.9595
3066	3.262	3.39	A'	0.9595
3065	3.263	7.92	A'	0.9595
3064	3.263	2.55	A'	0.9595
3063	3.265	7.64	A'	0.9595
3063	3.265	5.69	A'	0.9595
3061	3.267	3.2	A'	0.9595
1614	6.198	39	A'	0.9523
1600	6.25	50	A'	0.9523
1595	6.268	35	A'	0.9523
1593	6.277	89.2	A'	0.9523
1585	6.309	42.7	A'	0.9523
1583	6.319	5.94	A'	0.9523
1579	6.335	0.114	A'	0.9523
1573	6.357	25.5	A'	0.9523
1570	6.369	7.94	A'	0.9523
1565	6.391	6.1	A'	0.9523
1560	6.41	6.12	A'	0.9523
1549	6.457	2.68	A'	0.9523
1538	6.503	6.34	A'	0.9523
1537	6.505	9.13	A'	0.9523
1495	6.688	35.4	A'	0.9523
1491	6.705	11	A'	0.9523
1487	6.724	5.1	A'	0.9523
1482	6.748	2.7	A'	0.9523
1474	6.784	24.5	A'	0.9523
1470	6.804	6.65	A'	0.9523
1456	6.868	2.32	A'	0.9523
1454	6.88	16.2	A'	0.9523
1452	6.888	5.88	A'	0.9523
1446	6.918	2.46	A'	0.9523
1445	6.92	5.51	A'	0.9523
1439	6.951	10.3	A'	0.9523
1432	6.982	2.21	A'	0.9523
1419	7.048	0.639	A'	0.9523
1417	7.057	2.46	A'	0.9523
1410	7.092	1.7	A'	0.9523
1401	7.137	19.8	A'	0.9523
1394	7.176	0.0736	A'	0.9523
1390	7.193	3.52	A'	0.9523
1387	7.208	5.71	A'	0.9523
1384	7.223	6.38	A'	0.9523
1382	7.234	17.2	A'	0.9523
1379	7.249	1.98	A'	0.9523
1377	7.263	2.08	A'	0.9523
1373	7.281	3.83	A'	0.9523
1366	7.322	13.1	A'	0.9523
1359	7.359	9.08	A'	0.9523
1353	7.392	3.25	A'	0.9523
1351	7.404	3.27	A'	0.9523
1343	7.449	1.7	A'	0.9523
1336	7.485	17	A'	0.9523
1324	7.554	45.8	A'	0.9523
1321	7.568	41.9	A'	0.9523
1310	7.635	10.9	A'	0.9523
1309	7.642	3.45	A'	0.9523
1305	7.665	1.06	A'	0.9523
1289	7.759	43.7	A'	0.9523
1283	7.794	25.2	A'	0.9523
1278	7.823	4.57	A'	0.9523
1269	7.882	8.11	A'	0.9523
1267	7.895	25.8	A'	0.9523
1264	7.911	22.5	A'	0.9523
1255	7.966	13.9	A'	0.9523
1251	7.994	5.48	A'	0.9523
1226	8.154	1.35	A'	0.9523
1218	8.213	1.99	A'	0.9523
1207	8.282	4.42	A'	0.9523
1196	8.359	4.68	A'	0.9523
1194	8.376	1.22	A'	0.9523
1190	8.405	0.0576	A'	0.9523
1187	8.427	3.97	A'	0.9523
1186	8.432	16.4	A'	0.9523
1166	8.577	16.4	A'	0.9523
1164	8.592	22.1	A'	0.9523
1156	8.653	7.74	A'	0.9523
1144	8.738	0.354	A'	0.9523
1141	8.763	0.557	A'	0.9523
1119	8.934	0.135	A'	0.9523
1108	9.026	0.109	A'	0.9523
1107	9.037	0.117	A'	0.9523
1087	9.196	0.484	A'	0.9523
1083	9.233	0.338	A'	0.9523
1023	9.78	2.51	A'	0.9563
1022	9.789	3.76	A'	0.9563
994.2	10.06	0.0146	A"	0.9563
993.4	10.07	0.0532	A'	0.9563
988.6	10.12	0.0002	A"	0.9563
987.4	10.13	0.0251	A"	0.9563
986.2	10.14	4.39	A'	0.9563
985.7	10.15	0.011	A"	0.9563
983.6	10.17	0.0622	A"	0.9563
982.6	10.18	7.5	A'	0.9563
981.5	10.19	0	A"	0.9563
973.6	10.27	0.793	A'	0.9563
971.4	10.29	0.697	A'	0.9563
917.4	10.9	230	A"	0.9563
912.5	10.96	7.38	A"	0.9563
911.8	10.97	0.0234	A"	0.9563
901.8	11.09	0.103	A"	0.9563
900.3	11.11	0.0624	A"	0.9563
895.4	11.17	0.489	A"	0.9563
883.3	11.32	0.041	A'	0.9563
862.5	11.59	0.168	A'	0.9563
852	11.74	1.01	A"	0.9563
840.7	11.89	5.2	A'	0.9563
838.6	11.92	4.82	A'	0.9563
836.1	11.96	0.437	A'	0.9563
834.6	11.98	0.282	A'	0.9563
828.6	12.07	0.0046	A"	0.9563
818.6	12.22	0.012	A"	0.9563
816.9	12.24	0.0009	A"	0.9563
815.7	12.26	0.406	A'	0.9563
804.6	12.43	0.954	A'	0.9563
799.2	12.51	0.0345	A"	0.9563
798.4	12.52	0.0037	A"	0.9563
796.7	12.55	0.215	A"	0.9563
788.5	12.68	50.2	A"	0.9563
785	12.74	0.91	A"	0.9563
775.3	12.9	0.304	A"	0.9563
774	12.92	0.127	A"	0.9563
761.7	13.13	0.199	A"	0.9563
758	13.19	0.0105	A"	0.9563
752.8	13.28	0.213	A'	0.9563
746.8	13.39	0.267	A'	0.9563
745.8	13.41	0.0311	A'	0.9563
730.1	13.7	19.2	A"	0.9563
719.7	13.9	0.0412	A'	0.9563
709.1	14.1	0.137	A"	0.9563
708.8	14.11	1.21	A"	0.9563
699.1	14.3	1.54	A"	0.9563
695.4	14.38	0.0311	A"	0.9563
656.2	15.24	0.0282	A'	0.9563
654.8	15.27	0.145	A'	0.9563
649.9	15.39	2.17	A'	0.9563
647.8	15.44	1.94	A'	0.9563
627.5	15.94	0.188	A'	0.9563
627.3	15.94	0.255	A"	0.9563
625.1	16	0.102	A'	0.9563
623.2	16.05	0.196	A'	0.9563
618.5	16.17	0.474	A"	0.9563
616.2	16.23	0.0006	A"	0.9563
611.3	16.36	0.0568	A"	0.9563
609.9	16.4	0.0005	A"	0.9563
598.3	16.71	0.512	A'	0.9563
596.9	16.75	0.392	A'	0.9563
582.9	17.15	0.0658	A"	0.9563
576.4	17.35	0.457	A"	0.9563
566.1	17.67	8.62	A"	0.9563
563.4	17.75	4.61	A"	0.9563
562	17.8	14.6	A"	0.9563
559.4	17.88	1.27	A'	0.9563
558.6	17.9	0.775	A'	0.9563
537	18.62	0.561	A'	0.9563
534.9	18.69	0.0028	A"	0.9563
533.2	18.75	0.0233	A'	0.9563
531.5	18.81	0.287	A"	0.9563
500.7	19.97	2.45	A'	0.9563
500.2	19.99	2.57	A'	0.9563
492.7	20.3	0.0537	A'	0.9563
481.9	20.75	0.115	A'	0.9563
465.5	21.48	0.339	A'	0.9563
464.6	21.52	0.355	A'	0.9563
459.4	21.77	0.0118	A"	0.9563
442.9	22.58	0.0761	A"	0.9563
438	22.83	0.0193	A"	0.9563
392.3	25.49	0.0242	A"	0.9563
388.6	25.73	0.0329	A"	0.9563
386.6	25.87	0.0996	A'	0.9563
381.7	26.2	0.003	A"	0.9563
377	26.53	0.0021	A"	0.9563
372.8	26.83	0.0541	A'	0.9563
372.6	26.84	0.0187	A'	0.9563
369.9	27.03	0.0046	A"	0.9563
343.4	29.12	0.0037	A"	0.9563
341.5	29.28	0.0158	A"	0.9563
341.3	29.3	0.0615	A'	0.9563
318.6	31.39	0.0028	A'	0.9563
299.6	33.37	0.002	A"	0.9563
289.5	34.54	0.347	A"	0.9563
282	35.46	0.303	A"	0.9563
265.6	37.65	3.89	A'	0.9563
264.7	37.78	4.41	A'	0.9563
250.3	39.95	0.0494	A'	0.9563
249.3	40.12	0.804	A'	0.9563
234.1	42.72	0.0378	A"	0.9563
228.6	43.74	0.0052	A"	0.9563
226.2	44.2	7.08	A"	0.9563
211.2	47.36	0.0895	A"	0.9563
209.8	47.67	0.2	A"	0.9563
141.7	70.58	0.0043	A"	0.9563
139.8	71.54	0.0312	A"	0.9563
131.3	76.17	0.0009	A"	0.9563
126.2	79.23	0.0001	A"	0.9563
99.22	100.8	0.0067	A"	0.9563
74.03	135.1	0.0418	A"	0.9563
55.39	180.5	4.25	A"	0.9563
39.79	251.3	0.0045	A"	0.9563
39.22	255	0.0735	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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