NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.22	68.51	A₁	0.9597
3105	3.22	28.84	B₂	0.9597
3087	3.24	0.0961	A₁	0.9597
3087	3.24	0.7753	B₂	0.9597
3068	3.259	31.4	A₁	0.9597
3068	3.259	193.6	B₂	0.9597
3068	3.26	63.96	A₁	0.9597
3068	3.26	0.0014	B₂	0.9597
3059	3.269	51.43	A₁	0.9597
3056	3.272	21.92	B₂	0.9597
3056	3.273	4.851	A₁	0.9597
3055	3.274	2.172	B₂	0.9597
3053	3.276	15.36	A₁	0.9597
3052	3.277	13.08	B₂	0.9597
3051	3.278	22.36	A₁	0.9597
3050	3.278	0.2249	B₂	0.9597
3049	3.279	4.73	A₁	0.9597
3048	3.281	15.56	B₂	0.9597
3047	3.281	1.846	A₁	0.9597
3047	3.282	0.9115	B₂	0.9597
1630	6.133	4.468	A₁	0.9691
1625	6.154	10.16	B₂	0.9691
1618	6.182	16.47	B₂	0.9691
1615	6.192	16.76	A₁	0.9691
1614	6.196	4.521	A₁	0.9691
1613	6.201	6.467	B₂	0.9691
1603	6.237	2.389	A₁	0.9691
1601	6.246	0.0199	B₂	0.9691
1596	6.264	0.5769	A₁	0.9691
1592	6.281	2.191	B₂	0.9691
1583	6.319	0.0929	A₁	0.9691
1572	6.363	0.0662	B₂	0.9691
1571	6.364	1.062	A₁	0.9691
1554	6.436	0.1062	A₁	0.9691
1545	6.471	4.391	A₁	0.9691
1544	6.476	1.174	B₂	0.9691
1521	6.575	6.338	B₂	0.9691
1518	6.586	0.2716	A₁	0.9691
1518	6.587	3.054	B₂	0.9691
1501	6.661	2.12	A₁	0.9691
1499	6.671	0.0006	B₂	0.9691
1484	6.739	2.386	A₁	0.9691
1481	6.751	1.87	B₂	0.9691
1477	6.77	1.442	A₁	0.9691
1476	6.774	2.077	B₂	0.9691
1471	6.796	0.0509	B₂	0.9691
1463	6.837	0.2821	A₁	0.9691
1460	6.851	0.039	A₁	0.9691
1455	6.871	1.083	B₂	0.9691
1447	6.912	0.0311	B₂	0.9691
1431	6.988	1.2	A₁	0.9691
1429	7	0.0002	B₂	0.9691
1426	7.014	0.0013	A₁	0.9691
1417	7.056	6.189	B₂	0.9691
1416	7.064	0	A₁	0.9691
1408	7.103	0.7276	B₂	0.9691
1406	7.111	2.978	A₁	0.9691
1404	7.122	0.3203	A₁	0.9691
1401	7.135	0.7781	B₂	0.9691
1397	7.158	0.138	B₂	0.9691
1395	7.166	0.5553	A₁	0.9691
1389	7.201	6.486	B₂	0.9691
1388	7.205	0.0713	A₁	0.9691
1381	7.241	2.086	A₁	0.9691
1377	7.26	0.0254	B₂	0.9691
1370	7.3	3.081	B₂	0.9691
1369	7.302	0.0234	A₁	0.9691
1360	7.355	2.383	A₁	0.9691
1357	7.368	1.17	B₂	0.9691
1356	7.374	0.0451	A₁	0.9691
1352	7.398	1.792	B₂	0.9691
1341	7.456	6.296	B₂	0.9691
1341	7.456	0.7622	A₁	0.9691
1325	7.547	5.183	A₁	0.9691
1323	7.561	0.8177	B₂	0.9691
1315	7.607	0.0076	B₂	0.9691
1308	7.642	1.124	A₁	0.9691
1298	7.707	0.4034	B₂	0.9691
1295	7.72	0.0003	A₁	0.9691
1283	7.794	9.704	B₂	0.9691
1279	7.82	0.3205	A₁	0.9691
1275	7.842	21.15	A₁	0.9691
1268	7.887	4.546	B₂	0.9691
1252	7.987	0.2045	B₂	0.9691
1248	8.013	6.472	A₁	0.9691
1248	8.015	28.08	B₂	0.9691
1232	8.115	0.0695	A₁	0.9691
1221	8.191	15.2	A₁	0.9691
1220	8.198	2.559	B₂	0.9691
1209	8.27	4.223	B₂	0.9691
1206	8.294	0.0505	A₁	0.9691
1191	8.398	6.215	A₁	0.9691
1188	8.416	0.9628	B₂	0.9691
1180	8.472	0.8025	B₂	0.9691
1178	8.486	0.2936	A₁	0.9691
1170	8.549	1.998	B₂	0.9691
1160	8.622	6.141	A₁	0.9691
1157	8.645	0.3524	B₂	0.9691
1151	8.69	1.186	A₁	0.9691
1144	8.744	0.0014	B₂	0.9691
1141	8.763	2.128	B₂	0.9691
1140	8.771	0.3687	A₁	0.9691
1122	8.912	2.1	B₂	0.9691
1121	8.92	1.759	A₁	0.9691
1096	9.125	0.0823	A₁	0.9691
1088	9.195	0.0013	B₂	0.9691
1063	9.411	0.2151	A₁	0.9794
1053	9.493	1.488	B₂	0.9794
1043	9.586	1.276	A₁	0.9794
1023	9.777	3.051	B₂	0.9794
1022	9.785	0.0908	A₁	0.9794
1010	9.902	0.2426	B₂	0.9794
983.8	10.16	0.1165	A₁	0.9794
956.3	10.46	0.0005	B₁	0.9794
955.5	10.47	0	A₂	0.9794
949.2	10.53	0.0037	B₁	0.9794
949	10.54	0	A₂	0.9794
941	10.63	1.434	B₁	0.9794
933.7	10.71	0	A₂	0.9794
924.6	10.82	1.118	A₁	0.9794
921.8	10.85	0.2133	B₂	0.9794
921.3	10.85	1.1	B₁	0.9794
912.6	10.96	0	A₂	0.9794
902.1	11.09	5.787	B₂	0.9794
900.2	11.11	2.435	A₁	0.9794
891.6	11.22	92.42	B₁	0.9794
881.2	11.35	0	A₂	0.9794
877.4	11.4	33.4	B₁	0.9794
861.8	11.6	8.667	A₁	0.9794
851.6	11.74	0	A₂	0.9794
844.9	11.84	0.3134	A₁	0.9794
838.8	11.92	1.055	B₂	0.9794
833.5	12	81.87	B₁	0.9794
828.1	12.08	0	A₂	0.9794
823.8	12.14	2.962	B₁	0.9794
814.8	12.27	1.326	B₂	0.9794
811.4	12.32	0.145	A₁	0.9794
805.5	12.41	2.154	B₂	0.9794
801.6	12.48	21.75	B₁	0.9794
794.2	12.59	0	A₂	0.9794
785.3	12.73	0	A₂	0.9794
784.1	12.75	0.8293	B₁	0.9794
783.8	12.76	0.5035	A₁	0.9794
779.3	12.83	0	A₂	0.9794
768.9	13.01	1.441	B₂	0.9794
760.2	13.15	0.9307	B₁	0.9794
757	13.21	0	A₂	0.9794
749.2	13.35	0.0601	A₁	0.9794
745.1	13.42	1.952	B₁	0.9794
741.4	13.49	3.134	B₁	0.9794
739.5	13.52	0	A₂	0.9794
725.6	13.78	0	B₂	0.9794
720.6	13.88	3.236	B₁	0.9794
711.9	14.05	0	A₂	0.9794
703.6	14.21	0.0134	B₂	0.9794
700.4	14.28	0.2417	B₁	0.9794
691.8	14.45	0.0002	A₁	0.9794
691.3	14.46	0	A₂	0.9794
690.1	14.49	0.1038	B₂	0.9794
680.7	14.69	0.8191	A₁	0.9794
666.5	15	0	A₂	0.9794
663.9	15.06	2.157	B₂	0.9794
659.4	15.16	0.2053	A₁	0.9794
647.5	15.44	3.321	B₁	0.9794
629.5	15.89	2.54	A₁	0.9794
625.9	15.98	0	A₂	0.9794
623.4	16.04	0.6803	B₂	0.9794
622.3	16.07	0.8252	B₁	0.9794
610.2	16.39	1.085	B₁	0.9794
605.8	16.51	0.0216	B₂	0.9794
603.9	16.56	0.031	A₁	0.9794
602.2	16.61	0	A₂	0.9794
601.1	16.64	1.155	B₁	0.9794
591.4	16.91	4.707	B₁	0.9794
591	16.92	3.594	B₂	0.9794
591	16.92	0	A₂	0.9794
585.9	17.07	0.0039	A₁	0.9794
585	17.09	2.869	B₁	0.9794
578.2	17.29	1.491	B₂	0.9794
576.2	17.36	0.0178	B₁	0.9794
572.8	17.46	0	A₂	0.9794
567.8	17.61	4.928	B₁	0.9794
560.9	17.83	0	A₂	0.9794
545	18.35	0.8739	B₁	0.9794
544.7	18.36	0.4063	A₁	0.9794
539.6	18.53	0	A₂	0.9794
529.3	18.89	0.0151	A₁	0.9794
526.2	19	0.2228	B₂	0.9794
523.4	19.11	0.0824	A₁	0.9794
521.6	19.17	0	A₂	0.9794
521.4	19.18	0.2884	B₁	0.9794
508.5	19.67	1.365	B₂	0.9794
496.7	20.13	1.457	A₁	0.9794
493.8	20.25	0.617	B₂	0.9794
485	20.62	0.0488	B₂	0.9794
481.3	20.78	1.917	A₁	0.9794
463.2	21.59	0	A₂	0.9794
457.5	21.86	0.0263	B₁	0.9794
435.7	22.95	0	A₂	0.9794
435.2	22.98	0.0033	B₂	0.9794
423.7	23.6	0.9319	B₂	0.9794
422.2	23.69	0.5045	A₁	0.9794
401.1	24.93	2.241	B₁	0.9794
400.3	24.98	0	A₂	0.9794
395.2	25.3	0	A₂	0.9794
390.5	25.61	0	A₂	0.9794
389.2	25.69	0.5627	B₁	0.9794
368.2	27.16	0.4032	A₁	0.9794
364.8	27.41	0.4252	B₁	0.9794
361.9	27.63	0.1627	B₁	0.9794
346.5	28.86	0.0416	A₁	0.9794
344.3	29.04	0.1252	B₁	0.9794
330.1	30.29	0.3442	B₂	0.9794
320.7	31.18	0	A₂	0.9794
318	31.45	3.518	B₂	0.9794
313.8	31.87	0	A₂	0.9794
300.7	33.26	0.083	A₁	0.9794
300.5	33.28	0.1101	B₁	0.9794
289.9	34.5	0.6624	B₁	0.9794
271	36.9	2.572	B₂	0.9794
264.4	37.83	0	A₂	0.9794
250.8	39.87	2.002	B₁	0.9794
233.2	42.88	0.0257	B₂	0.9794
231.3	43.24	0	A₂	0.9794
228	43.85	1.049	B₁	0.9794
227	44.05	0.0129	A₁	0.9794
203.3	49.18	3.189	A₁	0.9794
201.6	49.6	0	A₂	0.9794
188	53.19	0.0059	B₁	0.9794
174.4	57.35	1.192	B₁	0.9794
158.2	63.23	0	A₂	0.9794
141.7	70.59	0.022	B₁	0.9794
112.8	88.68	0	A₂	0.9794
102.5	97.58	0.0099	B₁	0.9794
93.83	106.6	0	A₂	0.9794
67.33	148.5	0.4727	B₁	0.9794
63.85	156.6	0	A₂	0.9794
52.32	191.1	1.273	B₁	0.9794
29.93	334.1	0	A₂	0.9794
25.22	396.4	0.0376	B₁	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:

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