NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3089	3.237	7.606	A	0.9597
3088	3.239	8.168	A	0.9597
3088	3.239	27.3	A	0.9597
3087	3.239	13.09	A	0.9597
3087	3.239	0.3083	A	0.9597
3076	3.251	0.731	A	0.9597
3074	3.253	1.701	A	0.9597
3074	3.253	0.0099	A	0.9597
3074	3.253	0.8025	A	0.9597
3074	3.253	0.162	A	0.9597
3073	3.254	11.86	A	0.9597
3071	3.256	2.476	A	0.9597
3070	3.257	5.33	A	0.9597
3069	3.258	3.762	A	0.9597
3069	3.259	2.048	A	0.9597
3068	3.259	1.834	A	0.9597
3067	3.261	0.1075	A	0.9597
3066	3.261	0.483	A	0.9597
3060	3.268	2.486	A	0.9597
3048	3.281	1.231	A	0.9597
1668	5.997	4.697	A	0.9691
1641	6.094	42.05	A	0.9691
1618	6.181	14.25	A	0.9691
1608	6.217	164.7	A	0.9691
1606	6.227	37.76	A	0.9691
1600	6.252	113.6	A	0.9691
1593	6.277	205.4	A	0.9691
1586	6.307	72.98	A	0.9691
1585	6.309	353.3	A	0.9691
1582	6.321	48.26	A	0.9691
1575	6.35	32.19	A	0.9691
1565	6.388	3.742	A	0.9691
1565	6.391	51.03	A	0.9691
1562	6.401	175.1	A	0.9691
1543	6.48	37.59	A	0.9691
1540	6.492	69.68	A	0.9691
1536	6.509	87.34	A	0.9691
1530	6.536	82.98	A	0.9691
1521	6.575	35.11	A	0.9691
1517	6.594	60.45	A	0.9691
1505	6.644	79.23	A	0.9691
1499	6.671	153	A	0.9691
1488	6.719	101.9	A	0.9691
1485	6.735	130	A	0.9691
1479	6.76	46.94	A	0.9691
1477	6.773	107.9	A	0.9691
1473	6.789	99.78	A	0.9691
1469	6.807	7.572	A	0.9691
1460	6.849	3.691	A	0.9691
1454	6.878	7.595	A	0.9691
1451	6.892	10.14	A	0.9691
1448	6.907	29	A	0.9691
1444	6.924	12.53	A	0.9691
1438	6.956	1.638	A	0.9691
1433	6.979	4.993	A	0.9691
1432	6.984	19.9	A	0.9691
1425	7.016	16.09	A	0.9691
1419	7.045	10.71	A	0.9691
1415	7.069	1.051	A	0.9691
1411	7.085	10.54	A	0.9691
1410	7.091	8.644	A	0.9691
1407	7.107	19.62	A	0.9691
1399	7.15	13.72	A	0.9691
1397	7.157	18.91	A	0.9691
1392	7.185	45.11	A	0.9691
1388	7.202	47.27	A	0.9691
1384	7.223	9.556	A	0.9691
1380	7.246	79.51	A	0.9691
1379	7.251	20.28	A	0.9691
1371	7.296	18.79	A	0.9691
1364	7.332	35.8	A	0.9691
1361	7.35	58.09	A	0.9691
1353	7.389	78.58	A	0.9691
1349	7.413	335.1	A	0.9691
1343	7.445	383	A	0.9691
1340	7.461	173.5	A	0.9691
1336	7.486	245.4	A	0.9691
1332	7.509	109	A	0.9691
1324	7.551	172.7	A	0.9691
1317	7.596	3.296	A	0.9691
1312	7.624	5.7	A	0.9691
1300	7.694	5.61	A	0.9691
1283	7.792	62.28	A	0.9691
1280	7.813	6.034	A	0.9691
1276	7.835	60.01	A	0.9691
1274	7.852	56.65	A	0.9691
1266	7.897	19.71	A	0.9691
1265	7.907	191.8	A	0.9691
1262	7.927	3.233	A	0.9691
1258	7.946	40.6	A	0.9691
1248	8.013	50.47	A	0.9691
1219	8.205	36.08	A	0.9691
1214	8.24	5.922	A	0.9691
1207	8.286	20.62	A	0.9691
1194	8.376	58.35	A	0.9691
1194	8.379	130.3	A	0.9691
1188	8.418	45.75	A	0.9691
1182	8.461	89.67	A	0.9691
1173	8.524	143.1	A	0.9691
1171	8.537	33.35	A	0.9691
1162	8.606	23	A	0.9691
1155	8.657	24.39	A	0.9691
1149	8.705	0.9387	A	0.9691
1144	8.741	8.154	A	0.9691
1136	8.804	0.97	A	0.9691
1133	8.83	20.95	A	0.9691
1131	8.846	2.645	A	0.9691
1104	9.06	3.146	A	0.9691
1089	9.182	8.517	A	0.9691
1083	9.237	32.13	A	0.9794
1063	9.409	1.957	A	0.9794
1056	9.47	51.92	A	0.9794
1041	9.61	2.489	A	0.9794
1026	9.749	16.4	A	0.9794
1021	9.795	5.037	A	0.9794
1009	9.911	0.3842	A	0.9794
999.7	10	14.22	A	0.9794
989.2	10.11	3.703	A	0.9794
986.4	10.14	38.79	A	0.9794
982	10.18	0.0001	A	0.9794
978.6	10.22	0.0221	A	0.9794
977.6	10.23	0.0154	A	0.9794
976.1	10.25	0.0098	A	0.9794
973.8	10.27	10.54	A	0.9794
963.4	10.38	1.481	A	0.9794
960.5	10.41	1.059	A	0.9794
936.5	10.68	38.58	A	0.9794
933.2	10.72	58.22	A	0.9794
913.5	10.95	40.69	A	0.9794
913.2	10.95	18.6	A	0.9794
903.4	11.07	9.133	A	0.9794
900.4	11.11	9.45	A	0.9794
899.1	11.12	25.74	A	0.9794
889.9	11.24	0.2091	A	0.9794
886.7	11.28	1.747	A	0.9794
885.3	11.3	4.416	A	0.9794
873.7	11.45	0.1783	A	0.9794
851.2	11.75	10	A	0.9794
846.5	11.81	8.252	A	0.9794
831.6	12.03	3.925	A	0.9794
828.6	12.07	8.881	A	0.9794
827.3	12.09	0.0692	A	0.9794
823.7	12.14	5.086	A	0.9794
819.3	12.21	2.409	A	0.9794
815.5	12.26	1.262	A	0.9794
810.3	12.34	1.98	A	0.9794
798.4	12.53	35.54	A	0.9794
797.5	12.54	7.021	A	0.9794
793.1	12.61	16.8	A	0.9794
783	12.77	1.046	A	0.9794
770.6	12.98	5.525	A	0.9794
760.4	13.15	0.0584	A	0.9794
755	13.24	2.102	A	0.9794
741.7	13.48	0.0097	A	0.9794
738.8	13.54	1.02	A	0.9794
737.5	13.56	0.1484	A	0.9794
735.7	13.59	0.4967	A	0.9794
732.4	13.65	0.2232	A	0.9794
730.9	13.68	2.777	A	0.9794
709.7	14.09	3.692	A	0.9794
707.9	14.13	10.57	A	0.9794
700.9	14.27	0.0127	A	0.9794
697.8	14.33	0.0089	A	0.9794
696.4	14.36	0.24	A	0.9794
684	14.62	4.036	A	0.9794
682.1	14.66	4.35	A	0.9794
672.6	14.87	1.322	A	0.9794
671	14.9	1.362	A	0.9794
658.9	15.18	0.3761	A	0.9794
645.4	15.5	0.0961	A	0.9794
644.4	15.52	0.3127	A	0.9794
636.3	15.72	0.0563	A	0.9794
633.6	15.78	0.1148	A	0.9794
632.8	15.8	1.051	A	0.9794
624.9	16	2.739	A	0.9794
619.9	16.13	0.0909	A	0.9794
612.9	16.32	0.1777	A	0.9794
607.4	16.46	1.135	A	0.9794
599.6	16.68	6.08	A	0.9794
597.2	16.75	0.3409	A	0.9794
594.7	16.81	0.5514	A	0.9794
591.2	16.91	0.9898	A	0.9794
589	16.98	0.0258	A	0.9794
587.8	17.01	0.3028	A	0.9794
581.8	17.19	1.806	A	0.9794
578	17.3	2.008	A	0.9794
572.1	17.48	0.0286	A	0.9794
568.9	17.58	6.682	A	0.9794
561	17.83	7.856	A	0.9794
554.8	18.02	0.0376	A	0.9794
548.5	18.23	0.0004	A	0.9794
547.1	18.28	0.1232	A	0.9794
545.4	18.34	0.942	A	0.9794
539.7	18.53	0.419	A	0.9794
537	18.62	1.32	A	0.9794
529.3	18.89	0.651	A	0.9794
523.9	19.09	3.159	A	0.9794
512.3	19.52	0.0005	A	0.9794
509.6	19.62	10.56	A	0.9794
501.4	19.94	0.0051	A	0.9794
498.7	20.05	0.3823	A	0.9794
489.5	20.43	3.37	A	0.9794
486.1	20.57	0.4561	A	0.9794
483.7	20.67	5.337	A	0.9794
475.7	21.02	0.0229	A	0.9794
470	21.28	0.6958	A	0.9794
448.5	22.3	0.004	A	0.9794
432.1	23.14	1.34	A	0.9794
426	23.48	0.1212	A	0.9794
424.5	23.56	0.0198	A	0.9794
419.3	23.85	0.1672	A	0.9794
411.2	24.32	0.5953	A	0.9794
406.4	24.6	0.241	A	0.9794
402.6	24.84	0.3462	A	0.9794
398.9	25.07	0.2267	A	0.9794
392.7	25.46	0.7893	A	0.9794
378.5	26.42	0.749	A	0.9794
364.5	27.44	0.4698	A	0.9794
361.9	27.63	0.0829	A	0.9794
353.4	28.3	1.163	A	0.9794
350	28.57	1.075	A	0.9794
330.3	30.28	0.5425	A	0.9794
329.7	30.33	0.0319	A	0.9794
314.6	31.78	0.0118	A	0.9794
314.2	31.82	0.0904	A	0.9794
310.1	32.25	1.199	A	0.9794
301.6	33.16	0.0723	A	0.9794
296.9	33.68	0.0658	A	0.9794
271.1	36.88	0.0474	A	0.9794
267.6	37.37	0.2376	A	0.9794
260.2	38.43	13.22	A	0.9794
256.4	39	0.4368	A	0.9794
241.4	41.43	1.022	A	0.9794
234.8	42.6	0.0939	A	0.9794
228.6	43.75	0.4376	A	0.9794
222.5	44.95	0.5885	A	0.9794
218.5	45.77	2.29	A	0.9794
203.2	49.21	0.6715	A	0.9794
185.6	53.88	0.0244	A	0.9794
183.8	54.41	0.2501	A	0.9794
181.1	55.23	0.4192	A	0.9794
166.6	60.01	0.9225	A	0.9794
156	64.1	1.253	A	0.9794
134	74.61	0.0009	A	0.9794
115	86.95	0.465	A	0.9794
112.3	89.02	0.4542	A	0.9794
86.15	116.1	0.009	A	0.9794
79.69	125.5	0.0934	A	0.9794
66.36	150.7	0.0294	A	0.9794
42.46	235.5	0.542	A	0.9794
38.95	256.8	0.0003	A	0.9794
10.78	928.1	5.463	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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