NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	29.7	A₁	0.9597
3096	3.23	0.572	B₂	0.9597
3081	3.245	17	A₁	0.9597
3081	3.246	50.8	B₂	0.9597
3081	3.246	60.5	A₁	0.9597
3080	3.246	41.6	B₂	0.9597
3080	3.247	11.2	A₁	0.9597
3071	3.256	16.1	A₁	0.9597
3070	3.257	3.52	B₂	0.9597
3066	3.261	0.193	A₁	0.9597
3066	3.261	6.83	B₂	0.9597
3066	3.262	2.4	B₂	0.9597
3066	3.262	2.08	A₁	0.9597
3065	3.263	6.29	B₂	0.9597
3064	3.264	1.32	A₁	0.9597
3064	3.264	14.7	B₂	0.9597
3062	3.266	15.5	A₁	0.9597
3061	3.267	1.61	B₂	0.9597
3061	3.267	0.195	A₁	0.9597
3061	3.267	0.782	B₂	0.9597
1618	6.179	29.3	A₁	0.9691
1608	6.217	8.82	A₁	0.9691
1607	6.222	33.9	B₂	0.9691
1601	6.246	24.6	B₂	0.9691
1599	6.252	8.72	A₁	0.9691
1596	6.267	115	B₂	0.9691
1594	6.274	57.7	B₂	0.9691
1592	6.283	54.7	A₁	0.9691
1581	6.323	109	B₂	0.9691
1578	6.335	4.25	A₁	0.9691
1577	6.341	12.4	B₂	0.9691
1563	6.398	1.03	A₁	0.9691
1557	6.422	0.78	B₂	0.9691
1555	6.43	42.4	B₂	0.9691
1545	6.473	0.134	A₁	0.9691
1536	6.509	0.286	A₁	0.9691
1526	6.552	25.8	B₂	0.9691
1521	6.574	11.7	A₁	0.9691
1514	6.604	0.155	A₁	0.9691
1498	6.675	2.05	B₂	0.9691
1498	6.676	0.0225	A₁	0.9691
1489	6.716	103	B₂	0.9691
1486	6.728	9.92	A₁	0.9691
1484	6.739	3	B₂	0.9691
1477	6.772	2.71	B₂	0.9691
1463	6.836	0.976	A₁	0.9691
1462	6.84	33.6	B₂	0.9691
1459	6.853	0.979	A₁	0.9691
1452	6.885	2.93	B₂	0.9691
1447	6.912	16	B₂	0.9691
1443	6.929	8.53	A₁	0.9691
1433	6.976	0.483	B₂	0.9691
1431	6.988	0.178	A₁	0.9691
1427	7.006	0.0061	A₁	0.9691
1422	7.03	0.811	B₂	0.9691
1420	7.044	24.1	A₁	0.9691
1416	7.065	1.23	A₁	0.9691
1414	7.07	1.62	B₂	0.9691
1407	7.108	0.388	B₂	0.9691
1400	7.141	8.43	A₁	0.9691
1399	7.149	4.1	B₂	0.9691
1394	7.173	2.75	A₁	0.9691
1392	7.186	10.8	B₂	0.9691
1391	7.189	0.317	A₁	0.9691
1387	7.208	3.07	A₁	0.9691
1381	7.243	6.94	B₂	0.9691
1380	7.246	28.4	B₂	0.9691
1380	7.246	3.16	A₁	0.9691
1366	7.319	0.0981	A₁	0.9691
1364	7.331	23.3	B₂	0.9691
1357	7.371	28.8	A₁	0.9691
1352	7.397	0.0149	A₁	0.9691
1350	7.409	20.4	B₂	0.9691
1342	7.454	170	B₂	0.9691
1339	7.47	1.58	A₁	0.9691
1326	7.544	0.537	B₂	0.9691
1322	7.564	12.6	A₁	0.9691
1320	7.575	146	A₁	0.9691
1314	7.609	0.704	B₂	0.9691
1298	7.702	176	A₁	0.9691
1290	7.753	6.29	A₁	0.9691
1286	7.774	6.55	B₂	0.9691
1277	7.828	16.8	B₂	0.9691
1274	7.846	0.0047	B₂	0.9691
1272	7.864	139	A₁	0.9691
1268	7.885	15	A₁	0.9691
1258	7.948	3.9	A₁	0.9691
1251	7.993	29.7	B₂	0.9691
1235	8.095	53.2	A₁	0.9691
1215	8.232	124	A₁	0.9691
1214	8.236	1.61	B₂	0.9691
1205	8.3	20.2	B₂	0.9691
1202	8.318	0.376	A₁	0.9691
1200	8.336	10.6	B₂	0.9691
1192	8.389	55.1	A₁	0.9691
1186	8.43	17	B₂	0.9691
1178	8.485	32.7	A₁	0.9691
1170	8.544	15.7	A₁	0.9691
1167	8.573	17.7	B₂	0.9691
1160	8.624	3.73	A₁	0.9691
1157	8.647	1.1	B₂	0.9691
1150	8.699	0.0139	B₂	0.9691
1146	8.724	0.0833	A₁	0.9691
1139	8.782	1.12	A₁	0.9691
1139	8.782	1.92	B₂	0.9691
1123	8.906	0.936	A₁	0.9691
1098	9.107	0.288	A₁	0.9691
1095	9.134	0.0727	B₂	0.9691
1079	9.267	1.08	A₁	0.9794
1075	9.301	3.58	B₂	0.9794
1037	9.64	0.117	B₂	0.9794
1028	9.73	3.12	A₁	0.9794
1020	9.799	0.208	A₁	0.9794
1012	9.884	1.74	B₂	0.9794
989.7	10.1	4.43	B₂	0.9794
982.9	10.17	2.97	B₂	0.9794
969.5	10.31	0	A₂	0.9794
967.7	10.33	0.126	B₁	0.9794
966.5	10.35	0.0242	B₁	0.9794
966.3	10.35	0	A₂	0.9794
964.3	10.37	0	A₂	0.9794
951.6	10.51	1.77	B₁	0.9794
940.1	10.64	2.5	A₁	0.9794
937.2	10.67	0	A₂	0.9794
915.1	10.93	0.804	B₂	0.9794
908.9	11	145	B₁	0.9794
908.1	11.01	0	A₂	0.9794
899.9	11.11	7.41	B₁	0.9794
890.3	11.23	11	A₁	0.9794
890.1	11.23	0	A₂	0.9794
875.3	11.42	0.438	B₂	0.9794
868.6	11.51	9.68	B₁	0.9794
867.1	11.53	0	A₂	0.9794
849.2	11.78	1.04	B₂	0.9794
847.7	11.8	0.316	A₁	0.9794
839.7	11.91	67	B₁	0.9794
835.6	11.97	0.0598	B₂	0.9794
834.6	11.98	0	A₂	0.9794
820.3	12.19	2.85	A₁	0.9794
819.6	12.2	0.0876	B₁	0.9794
804.7	12.43	0	A₂	0.9794
803.1	12.45	3.98	A₁	0.9794
794.9	12.58	0	A₂	0.9794
793.4	12.6	14.3	B₁	0.9794
788.1	12.69	6.17	B₁	0.9794
785.9	12.72	0.0191	A₁	0.9794
785.6	12.73	0.153	B₂	0.9794
767.1	13.04	0.337	B₂	0.9794
754	13.26	0	A₂	0.9794
750.3	13.33	0.0435	B₂	0.9794
745.9	13.41	1.79	B₁	0.9794
741.6	13.48	0	A₂	0.9794
738.5	13.54	0	A₂	0.9794
735.1	13.6	0.139	B₁	0.9794
735	13.61	2.18	A₁	0.9794
722.4	13.84	0.0688	A₁	0.9794
711.4	14.06	4.22	B₁	0.9794
709.1	14.1	0	A₂	0.9794
705.1	14.18	0.536	B₂	0.9794
700.5	14.28	1.01	B₁	0.9794
697.1	14.35	0	A₂	0.9794
673.8	14.84	0.0026	B₂	0.9794
671.1	14.9	1.85	B₁	0.9794
669.2	14.94	0	A₁	0.9794
662.8	15.09	0.0928	B₂	0.9794
653.6	15.3	0	A₂	0.9794
650	15.38	0.403	B₂	0.9794
637.2	15.69	0.0025	A₁	0.9794
633.5	15.79	1.44	A₁	0.9794
631.1	15.84	0.281	B₁	0.9794
623.3	16.04	0	A₂	0.9794
618	16.18	0.979	A₁	0.9794
612.2	16.33	0	A₂	0.9794
608.1	16.45	1.01	B₂	0.9794
599.8	16.67	5.62	B₁	0.9794
598.2	16.72	5.97	B₁	0.9794
597.1	16.75	0	A₂	0.9794
594.6	16.82	0	A₂	0.9794
591.9	16.89	0.983	A₁	0.9794
589.1	16.98	0.0196	B₂	0.9794
587	17.04	0	A₂	0.9794
574.7	17.4	0.0072	B₁	0.9794
571.8	17.49	0.122	B₂	0.9794
565.4	17.69	6.92	B₁	0.9794
565.3	17.69	0	A₂	0.9794
561.9	17.8	0.0008	A₁	0.9794
552.9	18.09	0	A₂	0.9794
552.9	18.09	0.0507	B₁	0.9794
546.7	18.29	1.36	B₁	0.9794
544.7	18.36	0.208	B₂	0.9794
541.1	18.48	1.38	B₁	0.9794
535.5	18.67	0.0261	A₁	0.9794
525.8	19.02	0.0395	B₂	0.9794
514.4	19.44	0	A₂	0.9794
505.5	19.78	2.48	A₁	0.9794
504.5	19.82	0.303	B₂	0.9794
501.5	19.94	0.175	B₁	0.9794
484.6	20.63	5.22	A₁	0.9794
483.4	20.69	0.508	B₂	0.9794
476.4	20.99	0.899	B₂	0.9794
470.7	21.25	0.579	B₂	0.9794
463.2	21.59	0	A₂	0.9794
450.7	22.19	0	A₂	0.9794
450.2	22.21	0.0003	A₁	0.9794
429.4	23.29	0.0013	B₁	0.9794
416.7	24	0.0003	A₁	0.9794
409.9	24.4	0.0315	B₂	0.9794
404.2	24.74	0	A₂	0.9794
401.1	24.93	0	A₂	0.9794
399.4	25.04	2.53	B₁	0.9794
393.3	25.42	0.651	B₁	0.9794
391.1	25.57	0	A₂	0.9794
382.6	26.14	0.0421	B₂	0.9794
367	27.25	0	A₂	0.9794
351.5	28.45	0.721	B₂	0.9794
349.6	28.61	0	A₂	0.9794
345.1	28.97	0.358	B₁	0.9794
321.8	31.08	1.17	A₁	0.9794
317.3	31.51	0.0016	B₁	0.9794
311.7	32.09	1.81	A₁	0.9794
303	33	0	A₂	0.9794
301.7	33.15	0.0107	B₁	0.9794
295.8	33.8	0.0025	A₁	0.9794
274.7	36.41	0	A₂	0.9794
257.2	38.88	0.216	B₁	0.9794
250.2	39.96	0.399	B₁	0.9794
249.4	40.1	0	A₂	0.9794
245.2	40.79	5.21	A₁	0.9794
234.5	42.65	0.0066	A₁	0.9794
232.1	43.08	0	A₂	0.9794
225	44.45	3.82	B₁	0.9794
222.6	44.92	1.23	B₂	0.9794
219.1	45.64	2.44	B₂	0.9794
207.5	48.19	0.901	B₁	0.9794
175.9	56.84	0	A₂	0.9794
174.2	57.4	1.13	B₁	0.9794
163.1	61.31	0	A₂	0.9794
124.3	80.44	0.066	B₁	0.9794
121.5	82.27	0	A₂	0.9794
108.9	91.8	0	A₂	0.9794
100.9	99.06	0.0255	B₁	0.9794
66.81	149.7	0	A₂	0.9794
66.36	150.7	0.102	B₁	0.9794
47.61	210.1	3.27	B₁	0.9794
33.81	295.8	0.167	B₁	0.9794
28.38	352.3	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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