NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	8.455	A	0.9597
3131	3.193	32.3	A	0.9597
3126	3.199	35.18	A	0.9597
3124	3.201	20.94	A	0.9597
3123	3.202	17.24	A	0.9597
3122	3.203	10.03	A	0.9597
3119	3.206	30.53	A	0.9597
3109	3.216	1.939	A	0.9597
3108	3.218	0.4597	A	0.9597
3105	3.22	0.5548	A	0.9597
3104	3.222	1.965	A	0.9597
3102	3.224	12.29	A	0.9597
3102	3.224	0.1895	A	0.9597
3101	3.225	2.191	A	0.9597
3099	3.227	1.71	A	0.9597
3086	3.241	16.25	A	0.9597
3082	3.244	13.63	A	0.9597
3081	3.246	12.79	A	0.9597
3081	3.246	22.07	A	0.9597
3080	3.247	5.323	A	0.9597
3078	3.248	3.387	A	0.9597
3074	3.253	0.3395	A	0.9597
1611	6.209	21.06	A	0.9691
1607	6.221	30.51	A	0.9691
1600	6.25	121.6	A	0.9691
1594	6.272	0.9691	A	0.9691
1594	6.275	26.85	A	0.9691
1587	6.301	246.5	A	0.9691
1586	6.305	58.58	A	0.9691
1584	6.312	37.82	A	0.9691
1581	6.326	329.2	A	0.9691
1575	6.349	253.3	A	0.9691
1572	6.361	114	A	0.9691
1569	6.372	238.8	A	0.9691
1545	6.471	84.11	A	0.9691
1539	6.497	6.438	A	0.9691
1535	6.516	36.4	A	0.9691
1524	6.563	11.96	A	0.9691
1513	6.61	55.62	A	0.9691
1505	6.644	4.991	A	0.9691
1502	6.66	14.13	A	0.9691
1488	6.719	1.056	A	0.9691
1484	6.738	184.1	A	0.9691
1476	6.774	7.354	A	0.9691
1474	6.785	11.45	A	0.9691
1467	6.815	5.035	A	0.9691
1456	6.869	13.65	A	0.9691
1448	6.904	29.98	A	0.9691
1443	6.928	54.34	A	0.9691
1441	6.941	3.204	A	0.9691
1430	6.993	29.12	A	0.9691
1415	7.07	16.94	A	0.9691
1408	7.101	8.573	A	0.9691
1401	7.138	4.392	A	0.9691
1397	7.159	3.528	A	0.9691
1390	7.192	21.3	A	0.9691
1382	7.234	5.416	A	0.9691
1374	7.277	48.81	A	0.9691
1372	7.289	2.651	A	0.9691
1365	7.325	36.42	A	0.9691
1353	7.389	36.68	A	0.9691
1350	7.407	82.28	A	0.9691
1343	7.448	22.78	A	0.9691
1341	7.455	23.72	A	0.9691
1338	7.474	52.24	A	0.9691
1335	7.49	36.02	A	0.9691
1330	7.52	27.02	A	0.9691
1327	7.538	18.67	A	0.9691
1323	7.557	138.6	A	0.9691
1315	7.605	138.7	A	0.9691
1308	7.644	32.4	A	0.9691
1304	7.668	85.91	A	0.9691
1298	7.704	284	A	0.9691
1290	7.749	185.5	A	0.9691
1276	7.836	67.73	A	0.9691
1266	7.901	291.4	A	0.9691
1259	7.946	176.5	A	0.9691
1255	7.97	78.22	A	0.9691
1250	8.003	109.3	A	0.9691
1243	8.045	34.58	A	0.9691
1231	8.122	107.8	A	0.9691
1223	8.175	80.06	A	0.9691
1216	8.221	90.78	A	0.9691
1214	8.239	72	A	0.9691
1211	8.261	14.01	A	0.9691
1195	8.367	220.5	A	0.9691
1188	8.417	8.406	A	0.9691
1182	8.461	13.42	A	0.9691
1172	8.529	33.5	A	0.9691
1169	8.555	9.204	A	0.9691
1161	8.614	1.315	A	0.9691
1144	8.739	10.01	A	0.9691
1139	8.782	9.043	A	0.9691
1121	8.921	24	A	0.9691
1115	8.973	18.16	A	0.9691
1111	9.002	4.637	A	0.9691
1102	9.078	12.48	A	0.9691
1096	9.122	1.437	A	0.9691
1090	9.177	31.73	A	0.9691
1088	9.187	45.77	A	0.9691
1085	9.22	10.5	A	0.9794
1071	9.339	14.34	A	0.9794
1066	9.383	4.718	A	0.9794
1045	9.572	59.64	A	0.9794
1005	9.954	7.112	A	0.9794
998.9	10.01	0.096	A	0.9794
985.6	10.15	0.2579	A	0.9794
976.9	10.24	0.0297	A	0.9794
968.9	10.32	0.2506	A	0.9794
964.4	10.37	0.0384	A	0.9794
962	10.39	0.0187	A	0.9794
959.5	10.42	0.0308	A	0.9794
955.1	10.47	0.1352	A	0.9794
953.5	10.49	10.04	A	0.9794
932.5	10.72	0.2974	A	0.9794
928.3	10.77	0.3404	A	0.9794
918.9	10.88	5.261	A	0.9794
897.8	11.14	0.0996	A	0.9794
892	11.21	1.587	A	0.9794
891.6	11.22	2.513	A	0.9794
886.5	11.28	0.0165	A	0.9794
882.1	11.34	0.0077	A	0.9794
874	11.44	0.0616	A	0.9794
870.3	11.49	1.681	A	0.9794
858.2	11.65	22.2	A	0.9794
855.2	11.69	0.9358	A	0.9794
834.8	11.98	3.075	A	0.9794
827.9	12.08	13	A	0.9794
827.2	12.09	20.02	A	0.9794
813.9	12.29	1.951	A	0.9794
804.5	12.43	2.721	A	0.9794
798.7	12.52	6.12	A	0.9794
798.1	12.53	0.0095	A	0.9794
795	12.58	30.92	A	0.9794
791	12.64	2.941	A	0.9794
787.9	12.69	4.081	A	0.9794
780.1	12.82	140.8	A	0.9794
765.2	13.07	19.14	A	0.9794
758.6	13.18	41.43	A	0.9794
755.4	13.24	4.596	A	0.9794
742.2	13.47	18.2	A	0.9794
731.2	13.68	6.679	A	0.9794
722.6	13.84	1.421	A	0.9794
719.6	13.9	0.4815	A	0.9794
714.1	14	3.142	A	0.9794
707.2	14.14	2.573	A	0.9794
706.2	14.16	8.474	A	0.9794
706	14.17	0.5115	A	0.9794
694.5	14.4	2.629	A	0.9794
688.6	14.52	11.64	A	0.9794
675	14.81	0.4256	A	0.9794
672.7	14.87	0.9126	A	0.9794
665.1	15.03	14.92	A	0.9794
654.6	15.28	0.1854	A	0.9794
652	15.34	1.557	A	0.9794
641	15.6	1.054	A	0.9794
636.5	15.71	22	A	0.9794
633.1	15.8	1.813	A	0.9794
622.6	16.06	0.0659	A	0.9794
616.7	16.22	3.161	A	0.9794
611.5	16.35	2.328	A	0.9794
609.7	16.4	0.2817	A	0.9794
608.7	16.43	3.151	A	0.9794
605.3	16.52	0.7172	A	0.9794
597	16.75	0.1718	A	0.9794
574.2	17.42	7.582	A	0.9794
569.5	17.56	0.376	A	0.9794
565.4	17.69	1.518	A	0.9794
563.2	17.76	0.3775	A	0.9794
555	18.02	1.279	A	0.9794
548.5	18.23	4.425	A	0.9794
543.2	18.41	1.588	A	0.9794
540.1	18.51	9.254	A	0.9794
533.6	18.74	0.2652	A	0.9794
527.7	18.95	0.5885	A	0.9794
524.8	19.06	1.127	A	0.9794
517.8	19.31	1.801	A	0.9794
506.6	19.74	0.9944	A	0.9794
500.8	19.97	1.07	A	0.9794
482.7	20.72	0.405	A	0.9794
473.4	21.12	0.4635	A	0.9794
471.9	21.19	1.311	A	0.9794
462	21.64	0.1807	A	0.9794
456	21.93	0.5862	A	0.9794
441	22.67	0.9888	A	0.9794
439.6	22.75	0.8784	A	0.9794
428.1	23.36	0.5833	A	0.9794
400.7	24.95	0.5467	A	0.9794
393.8	25.4	7.855	A	0.9794
383	26.11	0.2145	A	0.9794
382.1	26.17	0.2453	A	0.9794
376.1	26.59	0.398	A	0.9794
349.6	28.61	0.1031	A	0.9794
347.2	28.8	0.4522	A	0.9794
331.9	30.13	3.251	A	0.9794
314.5	31.79	1.171	A	0.9794
313.2	31.93	0.4925	A	0.9794
309.2	32.34	5.206	A	0.9794
295.7	33.82	0.4109	A	0.9794
285.8	34.99	0.3437	A	0.9794
279.3	35.8	0.8691	A	0.9794
277.1	36.09	1.515	A	0.9794
272.2	36.73	2.278	A	0.9794
249.9	40.01	0.2172	A	0.9794
229	43.66	9.185	A	0.9794
209.6	47.7	3.718	A	0.9794
201.4	49.65	1.137	A	0.9794
197.5	50.63	0.3168	A	0.9794
166.8	59.94	0.0771	A	0.9794
140.1	71.4	0.8967	A	0.9794
128.4	77.85	1.665	A	0.9794
125.8	79.47	0.2238	A	0.9794
118	84.71	0.1885	A	0.9794
111.9	89.34	0.0218	A	0.9794
108.9	91.84	0.0141	A	0.9794
92.32	108.3	0.7051	A	0.9794
71.86	139.2	1.991	A	0.9794
53.61	186.5	0.6218	A	0.9794
32.56	307.1	0.1694	A	0.9794
17.38	575.5	0.0022	A	0.9794
13.58	736.3	0.02	A	0.9794
9.631	1038	0.0043	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