NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	72.45	A	0.9595
3128	3.197	44.91	A	0.9595
3126	3.199	16.65	A	0.9595
3123	3.202	38.34	A	0.9595
3108	3.218	119.1	A	0.9595
3102	3.224	174.3	A	0.9595
3101	3.225	265.9	A	0.9595
3099	3.227	21.28	A	0.9595
3096	3.23	13.56	A	0.9595
3095	3.231	4.191	A	0.9595
3094	3.232	16.97	A	0.9595
3093	3.234	20.34	A	0.9595
3089	3.237	23.17	A	0.9595
3086	3.24	3.722	A	0.9595
3085	3.241	11.98	A	0.9595
3084	3.243	5.311	A	0.9595
3083	3.243	4.351	A	0.9595
3082	3.245	0.327	A	0.9595
3079	3.248	29.47	A	0.9595
3067	3.26	7.445	A	0.9595
3066	3.262	169.8	A	0.9595
3063	3.265	68.86	A	0.9595
3058	3.27	120.1	A	0.9595
3047	3.281	12.73	A	0.9595
3046	3.283	8.51	A	0.9595
3045	3.284	45.16	A	0.9595
3043	3.287	171.4	A	0.9595
3041	3.288	86.99	A	0.9595
3039	3.29	30.74	A	0.9595
3039	3.291	89.2	A	0.9595
1586	6.305	5.141	A	0.9523
1581	6.324	18.18	A	0.9523
1578	6.337	287.8	A	0.9523
1572	6.361	124.4	A	0.9523
1569	6.375	868	A	0.9523
1562	6.402	486.2	A	0.9523
1557	6.424	1536	A	0.9523
1549	6.458	3.455	A	0.9523
1547	6.464	965.9	A	0.9523
1545	6.473	393.8	A	0.9523
1544	6.476	828.4	A	0.9523
1542	6.485	138	A	0.9523
1539	6.499	147	A	0.9523
1535	6.515	1617	A	0.9523
1516	6.594	189.9	A	0.9523
1512	6.614	75.14	A	0.9523
1507	6.635	150	A	0.9523
1492	6.701	321.1	A	0.9523
1483	6.741	23.72	A	0.9523
1482	6.747	378.4	A	0.9523
1481	6.754	3.994	A	0.9523
1473	6.789	590.3	A	0.9523
1467	6.817	6.451	A	0.9523
1461	6.844	79.08	A	0.9523
1457	6.862	399.8	A	0.9523
1452	6.886	105.2	A	0.9523
1449	6.9	25.66	A	0.9523
1445	6.92	127.8	A	0.9523
1441	6.942	18.16	A	0.9523
1436	6.961	10.29	A	0.9523
1436	6.964	9.311	A	0.9523
1428	7.004	534.7	A	0.9523
1415	7.066	591	A	0.9523
1412	7.08	789.6	A	0.9523
1398	7.155	827.7	A	0.9523
1385	7.22	42.09	A	0.9523
1379	7.254	118.7	A	0.9523
1371	7.296	59.64	A	0.9523
1358	7.363	28.77	A	0.9523
1352	7.396	188.7	A	0.9523
1343	7.448	152	A	0.9523
1335	7.491	10.72	A	0.9523
1330	7.519	31.84	A	0.9523
1329	7.527	47.56	A	0.9523
1323	7.559	39.68	A	0.9523
1316	7.597	561.5	A	0.9523
1311	7.625	11.13	A	0.9523
1311	7.629	47.48	A	0.9523
1309	7.639	16.55	A	0.9523
1304	7.671	1359	A	0.9523
1296	7.715	372	A	0.9523
1295	7.722	330.4	A	0.9523
1288	7.762	64.53	A	0.9523
1286	7.777	117.2	A	0.9523
1285	7.783	11.29	A	0.9523
1280	7.814	1396	A	0.9523
1278	7.826	1012	A	0.9523
1267	7.891	125.4	A	0.9523
1261	7.931	677.1	A	0.9523
1254	7.977	0.7761	A	0.9523
1251	7.997	519.8	A	0.9523
1240	8.062	50.85	A	0.9523
1238	8.081	297.4	A	0.9523
1236	8.091	118.5	A	0.9523
1231	8.126	1.621	A	0.9523
1227	8.15	946.2	A	0.9523
1222	8.186	3603	A	0.9523
1212	8.248	231	A	0.9523
1207	8.287	0.8472	A	0.9523
1200	8.333	2730	A	0.9523
1191	8.394	47.72	A	0.9523
1190	8.405	719.6	A	0.9523
1187	8.425	1793	A	0.9523
1182	8.462	14.14	A	0.9523
1175	8.512	22.37	A	0.9523
1173	8.527	313.3	A	0.9523
1158	8.637	14.04	A	0.9523
1137	8.793	26.14	A	0.9523
1136	8.799	213.5	A	0.9523
1117	8.951	123	A	0.9523
1111	8.998	64.98	A	0.9523
1109	9.019	2.12	A	0.9523
1098	9.105	205.7	A	0.9523
1098	9.111	1.218	A	0.9523
1096	9.123	24.98	A	0.9523
1094	9.143	31.32	A	0.9523
1081	9.249	93.61	A	0.9523
1080	9.259	146.9	A	0.9523
1063	9.407	0.0399	A	0.9523
1060	9.437	42.79	A	0.9563
1056	9.47	6.435	A	0.9563
1050	9.525	6.649	A	0.9563
1047	9.547	109.7	A	0.9563
1037	9.64	98.71	A	0.9563
1015	9.85	5.437	A	0.9563
1008	9.92	9.112	A	0.9563
991.6	10.09	194.5	A	0.9563
991	10.09	16.53	A	0.9563
985.3	10.15	23.23	A	0.9563
968.7	10.32	0.0787	A	0.9563
965.4	10.36	0.014	A	0.9563
961.1	10.4	24.25	A	0.9563
957.4	10.45	0.0074	A	0.9563
949.3	10.53	2.177	A	0.9563
947.2	10.56	1.156	A	0.9563
941.6	10.62	19.85	A	0.9563
940.1	10.64	132	A	0.9563
938.8	10.65	11.31	A	0.9563
928.5	10.77	2.94	A	0.9563
925.7	10.8	0.0572	A	0.9563
916.6	10.91	0.0427	A	0.9563
911.7	10.97	1.318	A	0.9563
868.7	11.51	22.75	A	0.9563
867.7	11.53	3.415	A	0.9563
863.7	11.58	2.276	A	0.9563
860.3	11.62	1.293	A	0.9563
854.4	11.7	6.605	A	0.9563
854	11.71	1.529	A	0.9563
850.2	11.76	12.33	A	0.9563
848.8	11.78	15.02	A	0.9563
843.4	11.86	11.5	A	0.9563
841.2	11.89	3.713	A	0.9563
840.7	11.89	3.971	A	0.9563
840.2	11.9	15.52	A	0.9563
838.6	11.92	8.019	A	0.9563
818	12.22	0.5816	A	0.9563
814.7	12.28	0.4795	A	0.9563
812.2	12.31	1.709	A	0.9563
809.7	12.35	0.5519	A	0.9563
793.7	12.6	1.774	A	0.9563
789.8	12.66	27.72	A	0.9563
782.2	12.79	25.65	A	0.9563
776.2	12.88	25.91	A	0.9563
774.5	12.91	67.25	A	0.9563
767.2	13.03	191.8	A	0.9563
764.7	13.08	1.147	A	0.9563
762	13.12	20.17	A	0.9563
751.5	13.31	6.41	A	0.9563
750.7	13.32	3.077	A	0.9563
749	13.35	96.7	A	0.9563
739	13.53	91.25	A	0.9563
734.9	13.61	2.244	A	0.9563
731.5	13.67	9.051	A	0.9563
724.3	13.81	2.159	A	0.9563
722.4	13.84	0.2081	A	0.9563
713.4	14.02	17.57	A	0.9563
709	14.1	52.57	A	0.9563
708.1	14.12	1.516	A	0.9563
703.7	14.21	5.626	A	0.9563
694.4	14.4	1.785	A	0.9563
689.2	14.51	31.19	A	0.9563
684.1	14.62	12.67	A	0.9563
681.8	14.67	14.45	A	0.9563
677.4	14.76	0.5781	A	0.9563
673.8	14.84	1.119	A	0.9563
661	15.13	23.85	A	0.9563
657.1	15.22	1.924	A	0.9563
649.8	15.39	0.3682	A	0.9563
639.6	15.63	176.4	A	0.9563
630	15.87	2.439	A	0.9563
626.2	15.97	15.64	A	0.9563
624.7	16.01	1.859	A	0.9563
622.8	16.06	0.335	A	0.9563
619.8	16.13	3.378	A	0.9563
614	16.29	3.534	A	0.9563
601.8	16.62	4.111	A	0.9563
601.5	16.63	1.622	A	0.9563
594.9	16.81	1.037	A	0.9563
577.6	17.31	1.769	A	0.9563
559.1	17.89	0.5437	A	0.9563
554.3	18.04	13.45	A	0.9563
550.9	18.15	2.957	A	0.9563
550.4	18.17	6.053	A	0.9563
544.1	18.38	1.746	A	0.9563
538.4	18.57	3.583	A	0.9563
527	18.98	0.2351	A	0.9563
525.9	19.01	0.1444	A	0.9563
518.7	19.28	0.1607	A	0.9563
502.7	19.89	2.286	A	0.9563
495.6	20.18	0.9041	A	0.9563
492.8	20.29	9.556	A	0.9563
478.2	20.91	0.0602	A	0.9563
472.4	21.17	2.415	A	0.9563
464.1	21.55	2.985	A	0.9563
455.8	21.94	144.1	A	0.9563
444.9	22.48	0.5209	A	0.9563
438.7	22.79	2.888	A	0.9563
436.5	22.91	0.3638	A	0.9563
429	23.31	1.989	A	0.9563
426.5	23.45	0.5714	A	0.9563
417.4	23.96	27.31	A	0.9563
408.7	24.47	0.8973	A	0.9563
405.3	24.67	172	A	0.9563
405	24.69	10.43	A	0.9563
401.1	24.93	10.95	A	0.9563
396.7	25.21	26.87	A	0.9563
390.2	25.63	4.613	A	0.9563
367.3	27.23	112.2	A	0.9563
350.8	28.5	1.777	A	0.9563
335.3	29.83	0.1546	A	0.9563
331.4	30.17	1.407	A	0.9563
306.5	32.62	0.1509	A	0.9563
303.5	32.95	4.547	A	0.9563
300.2	33.31	2.498	A	0.9563
290.9	34.38	0.0568	A	0.9563
285.4	35.04	0.8044	A	0.9563
272.9	36.64	0.1523	A	0.9563
261.5	38.24	0.8738	A	0.9563
233	42.91	1.227	A	0.9563
230.2	43.45	4.381	A	0.9563
222.2	45.01	6.035	A	0.9563
206	48.55	0.4127	A	0.9563
181.3	55.15	0.0602	A	0.9563
177.1	56.48	0.4766	A	0.9563
168.1	59.5	0.2814	A	0.9563
143.2	69.83	0.1114	A	0.9563
133	75.21	0.0838	A	0.9563
123	81.28	0.2057	A	0.9563
119.7	83.55	1.661	A	0.9563
119	84.06	0.2642	A	0.9563
114.2	87.56	0.5285	A	0.9563
104	96.19	0.3873	A	0.9563
88.03	113.6	0.1415	A	0.9563
74.95	133.4	0.5907	A	0.9563
70.56	141.7	0.5687	A	0.9563
69.71	143.5	0.0153	A	0.9563
61.14	163.6	0.0042	A	0.9563
41.34	241.9	0.1005	A	0.9563
39.86	250.9	0.0365	A	0.9563
24.34	410.9	0.0174	A	0.9563
14.61	684.4	0.0184	A	0.9563
14.19	704.9	0.0033	A	0.9563
7.62	1312	0.0067	A	0.9563
5.364	1864	0.0056	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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