NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	3.048	A	0.9597
3150	3.175	5.651	A	0.9597
3138	3.186	13.99	A	0.9597
3135	3.189	18.76	A	0.9597
3133	3.191	4.462	A	0.9597
3133	3.192	13.27	A	0.9597
3131	3.194	8.404	A	0.9597
3126	3.198	16.06	A	0.9597
3118	3.207	8.988	A	0.9597
3116	3.21	0.4848	A	0.9597
3115	3.21	6.577	A	0.9597
3114	3.211	0.7023	A	0.9597
3113	3.212	2.114	A	0.9597
3111	3.214	2.009	A	0.9597
3109	3.217	8.737	A	0.9597
3107	3.218	2.661	A	0.9597
3107	3.219	2.562	A	0.9597
3104	3.222	4.351	A	0.9597
3098	3.228	2.42	A	0.9597
3095	3.231	4.814	A	0.9597
3093	3.233	0.8934	A	0.9597
3093	3.234	2.032	A	0.9597
3091	3.236	3.048	A	0.9597
3089	3.237	1.984	A	0.9597
3087	3.239	0.3204	A	0.9597
3084	3.242	0.1914	A	0.9597
1608	6.22	2.599	A	0.9691
1602	6.244	204.4	A	0.9691
1593	6.279	17.94	A	0.9691
1590	6.287	4.32	A	0.9691
1587	6.303	84.67	A	0.9691
1583	6.317	209.7	A	0.9691
1579	6.333	753.7	A	0.9691
1568	6.377	124.7	A	0.9691
1555	6.433	73.49	A	0.9691
1554	6.437	226.3	A	0.9691
1549	6.456	338.5	A	0.9691
1540	6.494	419.3	A	0.9691
1539	6.497	82.45	A	0.9691
1532	6.529	7.148	A	0.9691
1527	6.55	1.13	A	0.9691
1508	6.631	49	A	0.9691
1502	6.659	291.5	A	0.9691
1499	6.671	21.84	A	0.9691
1491	6.708	6.916	A	0.9691
1487	6.723	5.383	A	0.9691
1478	6.765	12.17	A	0.9691
1475	6.781	2.107	A	0.9691
1470	6.802	16.12	A	0.9691
1465	6.828	117.6	A	0.9691
1462	6.839	68.66	A	0.9691
1456	6.869	28.93	A	0.9691
1449	6.899	305.4	A	0.9691
1440	6.946	25.08	A	0.9691
1437	6.961	157.6	A	0.9691
1426	7.013	32.69	A	0.9691
1420	7.044	112.2	A	0.9691
1417	7.059	15.45	A	0.9691
1404	7.122	2.99	A	0.9691
1393	7.178	75.37	A	0.9691
1373	7.282	26.02	A	0.9691
1364	7.329	95.34	A	0.9691
1360	7.351	8.231	A	0.9691
1355	7.383	28.94	A	0.9691
1353	7.392	112.1	A	0.9691
1353	7.394	6.182	A	0.9691
1348	7.417	78.29	A	0.9691
1345	7.437	54.66	A	0.9691
1342	7.453	9.71	A	0.9691
1333	7.504	42.95	A	0.9691
1325	7.55	173.9	A	0.9691
1323	7.559	1136	A	0.9691
1321	7.57	261.3	A	0.9691
1309	7.641	105.8	A	0.9691
1304	7.667	94.11	A	0.9691
1298	7.707	51.93	A	0.9691
1291	7.745	306.2	A	0.9691
1284	7.79	66.57	A	0.9691
1273	7.854	35.25	A	0.9691
1270	7.877	32.72	A	0.9691
1256	7.96	47.72	A	0.9691
1255	7.967	201	A	0.9691
1252	7.986	7.82	A	0.9691
1249	8.004	216.9	A	0.9691
1247	8.021	208.5	A	0.9691
1242	8.051	181.1	A	0.9691
1237	8.083	11.07	A	0.9691
1228	8.144	89.88	A	0.9691
1215	8.231	18.31	A	0.9691
1205	8.296	17.88	A	0.9691
1200	8.336	16.8	A	0.9691
1182	8.458	51.89	A	0.9691
1180	8.475	93.44	A	0.9691
1173	8.527	2.112	A	0.9691
1169	8.551	6.972	A	0.9691
1158	8.637	42.33	A	0.9691
1149	8.701	32.63	A	0.9691
1143	8.747	7.636	A	0.9691
1124	8.896	5.094	A	0.9691
1115	8.966	3.451	A	0.9691
1113	8.985	1.484	A	0.9691
1106	9.04	4.05	A	0.9691
1092	9.156	2.354	A	0.9691
1081	9.25	10.19	A	0.9691
1077	9.282	64.98	A	0.9691
1072	9.327	38.66	A	0.9794
1065	9.391	15.05	A	0.9794
1061	9.422	14.14	A	0.9794
1051	9.512	82.87	A	0.9794
1046	9.557	66.03	A	0.9794
1017	9.834	36.68	A	0.9794
995.3	10.05	0.0162	A	0.9794
994.7	10.05	1.697	A	0.9794
992.2	10.08	0.0808	A	0.9794
991.7	10.08	27.02	A	0.9794
989.2	10.11	11.35	A	0.9794
976.7	10.24	103.3	A	0.9794
972.8	10.28	0.0094	A	0.9794
971.6	10.29	0.0882	A	0.9794
970.6	10.3	0.0418	A	0.9794
968.3	10.33	0.024	A	0.9794
951.6	10.51	0.1881	A	0.9794
947.5	10.55	0.4235	A	0.9794
935.6	10.69	0.1582	A	0.9794
935	10.69	38.66	A	0.9794
929.2	10.76	0.0063	A	0.9794
904.8	11.05	0.1093	A	0.9794
898.9	11.12	0.2032	A	0.9794
897.6	11.14	0.1539	A	0.9794
894.5	11.18	0.0159	A	0.9794
879.1	11.38	9.039	A	0.9794
856	11.68	19.41	A	0.9794
854.4	11.7	0.026	A	0.9794
852.9	11.72	0.0517	A	0.9794
844.7	11.84	1.656	A	0.9794
836.3	11.96	99.49	A	0.9794
823.4	12.14	39.13	A	0.9794
812.6	12.31	2.68	A	0.9794
808.7	12.37	0.4561	A	0.9794
805.3	12.42	8.865	A	0.9794
803.3	12.45	53.89	A	0.9794
801.2	12.48	6.43	A	0.9794
793.3	12.61	26.22	A	0.9794
792.9	12.61	54.53	A	0.9794
775.6	12.89	21.83	A	0.9794
773.4	12.93	123.3	A	0.9794
764.8	13.08	96.91	A	0.9794
761.5	13.13	68.36	A	0.9794
756.4	13.22	90.52	A	0.9794
749.3	13.35	3.13	A	0.9794
742	13.48	17.4	A	0.9794
741.7	13.48	10.44	A	0.9794
735.2	13.6	2.138	A	0.9794
727.4	13.75	0.5061	A	0.9794
721.8	13.85	1.698	A	0.9794
718.9	13.91	65.01	A	0.9794
712.4	14.04	2.62	A	0.9794
709.2	14.1	1.19	A	0.9794
702.5	14.24	1.518	A	0.9794
690.4	14.48	0.1268	A	0.9794
683.9	14.62	3.611	A	0.9794
676.3	14.79	3.596	A	0.9794
672.8	14.86	11.63	A	0.9794
671.7	14.89	71.03	A	0.9794
647.3	15.45	22.75	A	0.9794
638.2	15.67	0.9456	A	0.9794
636.3	15.71	0.592	A	0.9794
623.1	16.05	1.37	A	0.9794
621.8	16.08	56.9	A	0.9794
617	16.21	0.6102	A	0.9794
614.3	16.28	0.0354	A	0.9794
609.9	16.4	16.44	A	0.9794
606.6	16.48	1.653	A	0.9794
600.1	16.67	6.991	A	0.9794
596.8	16.76	3.416	A	0.9794
580.8	17.22	1.035	A	0.9794
568.7	17.58	0.6532	A	0.9794
560.2	17.85	2.369	A	0.9794
551.4	18.14	0.7104	A	0.9794
550.2	18.17	0.8916	A	0.9794
531.5	18.82	6.915	A	0.9794
521.6	19.17	0.0474	A	0.9794
513.5	19.47	9.224	A	0.9794
511.7	19.54	0.9542	A	0.9794
498.5	20.06	0.2305	A	0.9794
492.9	20.29	45.65	A	0.9794
488.2	20.48	3.059	A	0.9794
481	20.79	23.24	A	0.9794
469.9	21.28	0.0468	A	0.9794
468.7	21.34	1.292	A	0.9794
459.9	21.74	0.1914	A	0.9794
451.9	22.13	0.69	A	0.9794
451	22.17	0.7521	A	0.9794
433.2	23.09	0.4748	A	0.9794
429.9	23.26	5.541	A	0.9794
420.2	23.8	2.468	A	0.9794
419.9	23.81	5.536	A	0.9794
402.9	24.82	0.1567	A	0.9794
400.9	24.94	2.704	A	0.9794
391.5	25.54	1.104	A	0.9794
386.1	25.9	0.1754	A	0.9794
380.2	26.3	5.425	A	0.9794
347.8	28.75	5.507	A	0.9794
332.9	30.04	0.1472	A	0.9794
315.6	31.68	1.012	A	0.9794
309.5	32.31	0.4439	A	0.9794
308.8	32.39	0.0499	A	0.9794
303.7	32.93	17.23	A	0.9794
296.1	33.77	0.0269	A	0.9794
288	34.72	2.781	A	0.9794
279.5	35.78	0.0756	A	0.9794
263.2	37.99	4.987	A	0.9794
258.8	38.63	0.3477	A	0.9794
234.7	42.6	0.3672	A	0.9794
215.3	46.44	13.8	A	0.9794
192.7	51.9	1.228	A	0.9794
163.8	61.04	0.1501	A	0.9794
147.1	67.98	5.856	A	0.9794
144.7	69.12	0.2471	A	0.9794
138.5	72.21	2.192	A	0.9794
132.9	75.27	0.2302	A	0.9794
123	81.33	2.796	A	0.9794
112.3	89.06	0.1253	A	0.9794
106	94.38	0.3579	A	0.9794
104.5	95.71	4.118	A	0.9794
66.71	149.9	0.3437	A	0.9794
62.93	158.9	0.7383	A	0.9794
58.2	171.8	0.0282	A	0.9794
53.53	186.8	0.3915	A	0.9794
28.34	352.9	0.3756	A	0.9794
25.96	385.2	0.0011	A	0.9794
12.98	770.5	0.0069	A	0.9794
6.239	1603	0.0068	A	0.9794
4.516	2215	0.1748	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