NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	13.09	A	0.9597
3131	3.194	48.83	B	0.9597
3127	3.198	25.25	A	0.9597
3127	3.198	26.09	B	0.9597
3123	3.202	1.369	A	0.9597
3122	3.203	20.8	A	0.9597
3122	3.203	1.725	B	0.9597
3109	3.217	4.555	A	0.9597
3108	3.217	2.237	B	0.9597
3106	3.219	1.741	B	0.9597
3106	3.22	0.487	A	0.9597
3102	3.223	0.011	B	0.9597
3100	3.225	4.577	A	0.9597
3099	3.227	0.523	B	0.9597
3087	3.239	13.01	A	0.9597
3084	3.243	1.985	A	0.9597
3084	3.243	25.19	B	0.9597
3081	3.246	10.69	A	0.9597
3080	3.247	4.104	B	0.9597
3075	3.252	1.652	B	0.9597
1614	6.197	4.056	B	0.9691
1597	6.26	0.395	B	0.9691
1597	6.263	2.388	A	0.9691
1595	6.269	47.12	A	0.9691
1590	6.291	3.856	B	0.9691
1587	6.302	7.623	A	0.9691
1580	6.331	20.05	B	0.9691
1575	6.348	21.14	A	0.9691
1574	6.354	327	A	0.9691
1570	6.37	458.2	B	0.9691
1547	6.462	5.483	B	0.9691
1543	6.479	1.742	A	0.9691
1538	6.502	43.92	A	0.9691
1533	6.524	0.0452	B	0.9691
1518	6.586	23.44	A	0.9691
1506	6.641	21.02	B	0.9691
1496	6.687	3.532	B	0.9691
1490	6.709	1.94	A	0.9691
1487	6.724	25.26	B	0.9691
1476	6.773	6.068	A	0.9691
1467	6.817	24.36	B	0.9691
1465	6.824	6.492	A	0.9691
1442	6.933	0.0664	B	0.9691
1442	6.933	5.412	A	0.9691
1440	6.947	6.89	B	0.9691
1427	7.007	0.2419	A	0.9691
1419	7.049	0.2383	B	0.9691
1402	7.135	3.829	B	0.9691
1399	7.146	8.177	A	0.9691
1388	7.206	8.001	A	0.9691
1381	7.24	1.266	B	0.9691
1377	7.262	104.1	A	0.9691
1370	7.3	46.28	A	0.9691
1363	7.337	32.57	B	0.9691
1353	7.388	4.082	A	0.9691
1346	7.427	15.26	A	0.9691
1342	7.451	32.88	B	0.9691
1340	7.462	4.51	A	0.9691
1333	7.502	95.04	A	0.9691
1333	7.504	4.203	B	0.9691
1329	7.523	48.6	B	0.9691
1329	7.525	7.655	B	0.9691
1317	7.593	280.4	A	0.9691
1309	7.642	1.41	A	0.9691
1293	7.734	303.6	B	0.9691
1285	7.781	361.8	A	0.9691
1278	7.822	1.425	A	0.9691
1264	7.911	73.08	B	0.9691
1262	7.927	246.2	B	0.9691
1253	7.98	25.37	A	0.9691
1238	8.076	27.75	A	0.9691
1237	8.081	101	A	0.9691
1232	8.115	8.951	A	0.9691
1223	8.177	26.05	B	0.9691
1220	8.195	186.2	B	0.9691
1210	8.266	4.658	A	0.9691
1193	8.386	41.11	B	0.9691
1187	8.423	7.776	B	0.9691
1180	8.476	11.62	A	0.9691
1168	8.565	0.4408	A	0.9691
1166	8.577	1.623	B	0.9691
1155	8.658	0.068	B	0.9691
1146	8.725	1.777	A	0.9691
1137	8.798	8.288	B	0.9691
1119	8.94	16.13	A	0.9691
1103	9.063	5.246	A	0.9691
1101	9.085	19.1	B	0.9691
1091	9.165	86.85	B	0.9691
1089	9.18	3.859	A	0.9691
1083	9.23	6.589	B	0.9794
1076	9.295	1.227	A	0.9794
1061	9.421	62.56	B	0.9794
1056	9.47	0.7957	A	0.9794
1004	9.964	6.934	B	0.9794
995.4	10.05	1.47	A	0.9794
985.3	10.15	1.278	B	0.9794
980.6	10.2	0	A	0.9794
970.2	10.31	0.1768	B	0.9794
965.9	10.35	0.0005	A	0.9794
960.4	10.41	0.0706	B	0.9794
957.8	10.44	0.002	A	0.9794
943.7	10.6	0.0924	B	0.9794
943.4	10.6	32.54	A	0.9794
932.8	10.72	0.003	A	0.9794
918.8	10.88	0.1341	B	0.9794
905.6	11.04	0.0518	B	0.9794
896.8	11.15	0.0543	B	0.9794
891.4	11.22	0.0562	A	0.9794
881.2	11.35	0.098	B	0.9794
880.9	11.35	4.075	A	0.9794
875.4	11.42	0.0092	A	0.9794
853.1	11.72	1.482	A	0.9794
850.3	11.76	0.0001	A	0.9794
831.6	12.02	0.0942	B	0.9794
829	12.06	0.5034	A	0.9794
821.2	12.18	37.77	B	0.9794
814.2	12.28	0.2199	A	0.9794
810.9	12.33	0.0469	A	0.9794
805.8	12.41	31.13	B	0.9794
796.5	12.55	1.224	B	0.9794
788.4	12.68	0.17	A	0.9794
782.2	12.78	1.389	B	0.9794
779.9	12.82	127.8	B	0.9794
759.9	13.16	14.12	B	0.9794
757	13.21	75.86	B	0.9794
744.4	13.43	0.0031	A	0.9794
739.1	13.53	10.92	A	0.9794
730.6	13.69	3.758	B	0.9794
721.6	13.86	0.201	A	0.9794
716.4	13.96	4.576	B	0.9794
703.8	14.21	0.7748	A	0.9794
703.6	14.21	2.901	A	0.9794
702.2	14.24	3.071	B	0.9794
701.5	14.26	0.006	A	0.9794
686.7	14.56	27.09	B	0.9794
668	14.97	0.0234	A	0.9794
658.6	15.18	0.3507	B	0.9794
651.5	15.35	16.68	A	0.9794
645.1	15.5	0.0485	A	0.9794
635.8	15.73	0.3229	B	0.9794
626.7	15.96	15.9	B	0.9794
626.2	15.97	0.0703	A	0.9794
619.5	16.14	0.0684	B	0.9794
611.5	16.35	3.788	A	0.9794
608.4	16.44	4.709	B	0.9794
606.2	16.5	7.276	B	0.9794
595.9	16.78	0.2018	B	0.9794
592.5	16.88	6.615	A	0.9794
578	17.3	0.0182	A	0.9794
575.5	17.38	0.01	A	0.9794
559.8	17.86	8.863	B	0.9794
547.2	18.28	0.1832	A	0.9794
545.2	18.34	0.0561	B	0.9794
541.9	18.45	0.8151	A	0.9794
536.4	18.64	4.711	A	0.9794
531.1	18.83	0.6497	B	0.9794
530.2	18.86	0.184	A	0.9794
526.7	18.99	1.896	B	0.9794
506.2	19.76	0.8898	B	0.9794
483.8	20.67	0.1025	B	0.9794
481.5	20.77	0.008	A	0.9794
480	20.83	0.0827	A	0.9794
469.5	21.3	0.1542	B	0.9794
459.2	21.78	0.0286	A	0.9794
453.5	22.05	0.3951	B	0.9794
451.6	22.14	2.544	B	0.9794
439.8	22.74	0.0146	A	0.9794
403	24.82	0.1292	B	0.9794
387.8	25.78	0.0899	B	0.9794
387.4	25.82	2.116	A	0.9794
380.4	26.29	0.0388	A	0.9794
356	28.09	0.0014	A	0.9794
346.8	28.83	0.4201	A	0.9794
338.9	29.51	0.8952	B	0.9794
322.1	31.05	0.445	B	0.9794
314.1	31.84	1.11	A	0.9794
299.4	33.4	0.0002	A	0.9794
292.8	34.15	6.021	B	0.9794
283.8	35.23	0.0034	A	0.9794
277.6	36.02	1.6	B	0.9794
272.7	36.67	0.0966	A	0.9794
266.9	37.46	1.214	B	0.9794
252.2	39.65	0.1394	B	0.9794
234.7	42.61	0.0145	A	0.9794
205.3	48.72	0.7093	B	0.9794
192.8	51.87	0.0004	A	0.9794
165.4	60.46	6.437	B	0.9794
139.3	71.8	0.0005	A	0.9794
132	75.73	0.4126	B	0.9794
115.1	86.85	0.0481	B	0.9794
110.5	90.46	0.0048	A	0.9794
106.1	94.23	0.0053	B	0.9794
81.82	122.2	3.888	B	0.9794
71.01	140.8	0	A	0.9794
27.66	361.5	0.1996	B	0.9794
25.05	399.3	0	A	0.9794
12.56	796.3	0.0001	A	0.9794
7.697	1299	0.005	B	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