NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	12.76	A	0.9595
3150	3.175	20.61	A	0.9595
3135	3.189	14.74	A	0.9595
3129	3.196	93.57	A	0.9595
3129	3.196	64.41	A	0.9595
3128	3.197	146.1	A	0.9595
3125	3.2	75.63	A	0.9595
3124	3.201	58	A	0.9595
3121	3.204	28.21	A	0.9595
3111	3.214	4.284	A	0.9595
3110	3.216	1.306	A	0.9595
3109	3.217	0.0271	A	0.9595
3106	3.22	2.955	A	0.9595
3104	3.221	6.429	A	0.9595
3103	3.223	12.15	A	0.9595
3102	3.223	10.22	A	0.9595
3102	3.224	2.671	A	0.9595
3099	3.227	9.965	A	0.9595
3096	3.23	3.225	A	0.9595
3088	3.239	40.35	A	0.9595
3083	3.243	28.18	A	0.9595
3081	3.246	46.55	A	0.9595
3080	3.246	42.87	A	0.9595
3079	3.248	5.501	A	0.9595
3078	3.249	2.948	A	0.9595
3077	3.25	8.901	A	0.9595
3074	3.253	0.2678	A	0.9595
3070	3.257	0.4504	A	0.9595
1585	6.31	17.42	A	0.9523
1584	6.311	0.1732	A	0.9523
1580	6.328	93.04	A	0.9523
1575	6.348	16.67	A	0.9523
1572	6.363	186.5	A	0.9523
1569	6.372	66.58	A	0.9523
1563	6.396	55.95	A	0.9523
1562	6.404	376.4	A	0.9523
1559	6.416	1497	A	0.9523
1554	6.434	11.89	A	0.9523
1551	6.446	620.4	A	0.9523
1549	6.457	1276	A	0.9523
1546	6.467	187.5	A	0.9523
1542	6.487	1105	A	0.9523
1531	6.534	18.4	A	0.9523
1521	6.577	12.5	A	0.9523
1518	6.588	244.7	A	0.9523
1515	6.601	7.454	A	0.9523
1493	6.699	154.6	A	0.9523
1487	6.724	8.979	A	0.9523
1484	6.737	18.78	A	0.9523
1478	6.765	197.1	A	0.9523
1476	6.776	62.71	A	0.9523
1470	6.802	37.34	A	0.9523
1465	6.828	20.3	A	0.9523
1463	6.834	88.81	A	0.9523
1457	6.865	10.75	A	0.9523
1449	6.902	1.528	A	0.9523
1443	6.928	330.8	A	0.9523
1439	6.949	392.1	A	0.9523
1438	6.956	3.969	A	0.9523
1429	6.996	135.5	A	0.9523
1420	7.043	6.371	A	0.9523
1403	7.127	22.13	A	0.9523
1397	7.158	33.02	A	0.9523
1388	7.204	46.46	A	0.9523
1385	7.22	0.9968	A	0.9523
1379	7.254	124.8	A	0.9523
1367	7.313	147.1	A	0.9523
1361	7.348	11.24	A	0.9523
1351	7.402	22.48	A	0.9523
1349	7.413	17.05	A	0.9523
1343	7.447	0.7464	A	0.9523
1340	7.464	20.68	A	0.9523
1335	7.491	110.8	A	0.9523
1327	7.538	75.61	A	0.9523
1323	7.557	9.531	A	0.9523
1320	7.578	105.2	A	0.9523
1313	7.618	6.329	A	0.9523
1310	7.634	2.695	A	0.9523
1307	7.649	19.98	A	0.9523
1306	7.656	358.1	A	0.9523
1305	7.663	13.78	A	0.9523
1299	7.699	130.9	A	0.9523
1297	7.711	84.21	A	0.9523
1291	7.743	22.79	A	0.9523
1284	7.788	12.39	A	0.9523
1277	7.828	73.88	A	0.9523
1268	7.887	213	A	0.9523
1268	7.889	67.39	A	0.9523
1258	7.949	136.5	A	0.9523
1257	7.955	901.4	A	0.9523
1253	7.982	474	A	0.9523
1250	8	137.1	A	0.9523
1244	8.039	4.524	A	0.9523
1236	8.091	3354	A	0.9523
1233	8.113	42.9	A	0.9523
1224	8.171	369.6	A	0.9523
1219	8.201	29.1	A	0.9523
1215	8.228	66.83	A	0.9523
1210	8.263	458.2	A	0.9523
1204	8.304	17.96	A	0.9523
1199	8.339	365.7	A	0.9523
1187	8.426	87.13	A	0.9523
1186	8.434	60.6	A	0.9523
1173	8.527	10.54	A	0.9523
1167	8.571	15.42	A	0.9523
1156	8.649	39.82	A	0.9523
1145	8.735	11.4	A	0.9523
1122	8.911	62.07	A	0.9523
1117	8.951	41.42	A	0.9523
1108	9.026	7.38	A	0.9523
1107	9.035	310.4	A	0.9523
1103	9.064	256.2	A	0.9523
1101	9.086	62.68	A	0.9523
1096	9.127	9.67	A	0.9523
1092	9.159	160.7	A	0.9523
1071	9.339	14.62	A	0.9523
1066	9.385	30.5	A	0.9523
1061	9.427	19.15	A	0.9523
1056	9.473	9.034	A	0.9563
1049	9.53	4.896	A	0.9563
1037	9.645	19.65	A	0.9563
1017	9.832	29.46	A	0.9563
1009	9.91	4.597	A	0.9563
997.7	10.02	0.0805	A	0.9563
996.7	10.03	1.357	A	0.9563
993.4	10.07	1.149	A	0.9563
991.3	10.09	11.17	A	0.9563
990.4	10.1	2.9	A	0.9563
987.7	10.12	0.3972	A	0.9563
985.9	10.14	0.1817	A	0.9563
983.5	10.17	0.0272	A	0.9563
979	10.21	0.0302	A	0.9563
978.9	10.22	0.1001	A	0.9563
958.2	10.44	0.1845	A	0.9563
944.1	10.59	0.4003	A	0.9563
943.7	10.6	0.7527	A	0.9563
940.8	10.63	0.875	A	0.9563
906.5	11.03	0.5139	A	0.9563
904.1	11.06	0.2256	A	0.9563
898.9	11.12	0.2575	A	0.9563
894.2	11.18	0.5608	A	0.9563
893.7	11.19	0.3111	A	0.9563
874.3	11.44	7.444	A	0.9563
870.1	11.49	16.41	A	0.9563
869	11.51	8.56	A	0.9563
864.6	11.57	27.34	A	0.9563
861.3	11.61	1.155	A	0.9563
860.7	11.62	1.051	A	0.9563
854.2	11.71	83.59	A	0.9563
852.3	11.73	2.458	A	0.9563
837.1	11.95	35.36	A	0.9563
830.2	12.05	23.79	A	0.9563
825.4	12.11	3.295	A	0.9563
822.8	12.15	0.3158	A	0.9563
814.8	12.27	7.29	A	0.9563
808	12.38	1.707	A	0.9563
803.1	12.45	4.437	A	0.9563
792.5	12.62	30.67	A	0.9563
791.8	12.63	65.7	A	0.9563
785.9	12.72	62.31	A	0.9563
776.4	12.88	42.45	A	0.9563
766.4	13.05	2.757	A	0.9563
758.3	13.19	52.14	A	0.9563
755.3	13.24	98.22	A	0.9563
753.2	13.28	5.503	A	0.9563
751.6	13.31	5.329	A	0.9563
745.8	13.41	5.934	A	0.9563
739	13.53	15.63	A	0.9563
736.6	13.58	15.01	A	0.9563
732.6	13.65	4.021	A	0.9563
730.4	13.69	48.88	A	0.9563
729.9	13.7	11.56	A	0.9563
725.6	13.78	7.716	A	0.9563
711.4	14.06	0.7715	A	0.9563
702.2	14.24	1.956	A	0.9563
699.3	14.3	1.7	A	0.9563
692.4	14.44	3.564	A	0.9563
689.7	14.5	9.878	A	0.9563
686.3	14.57	0.3317	A	0.9563
674.8	14.82	0.3934	A	0.9563
658.3	15.19	7.45	A	0.9563
648.8	15.41	8.205	A	0.9563
647.8	15.44	1.35	A	0.9563
638.3	15.67	2.957	A	0.9563
631.1	15.85	80.22	A	0.9563
629.5	15.89	7.592	A	0.9563
624.5	16.01	5.224	A	0.9563
623.9	16.03	10.12	A	0.9563
618.9	16.16	2.921	A	0.9563
616.8	16.21	0.1204	A	0.9563
607.6	16.46	0.544	A	0.9563
598.9	16.7	2.853	A	0.9563
589.4	16.97	0.0824	A	0.9563
585.2	17.09	0.8372	A	0.9563
574.6	17.4	3.492	A	0.9563
572.3	17.47	15.29	A	0.9563
551.7	18.12	5.893	A	0.9563
549.3	18.2	42.96	A	0.9563
546.7	18.29	0.7711	A	0.9563
532.7	18.77	14.54	A	0.9563
530.3	18.86	5.862	A	0.9563
517.3	19.33	0.3476	A	0.9563
517	19.34	1.214	A	0.9563
511.1	19.56	0.8324	A	0.9563
505.2	19.79	3.09	A	0.9563
485.8	20.58	0.2138	A	0.9563
482	20.75	0.9355	A	0.9563
475.6	21.03	2.635	A	0.9563
472.1	21.18	25.02	A	0.9563
467.5	21.39	0.471	A	0.9563
461.5	21.67	0.5091	A	0.9563
459.8	21.75	1.369	A	0.9563
455	21.98	0.1943	A	0.9563
439.3	22.76	11.09	A	0.9563
437.2	22.87	2.999	A	0.9563
433.7	23.06	0.786	A	0.9563
420.6	23.77	0.9561	A	0.9563
407.4	24.54	14.29	A	0.9563
407.3	24.55	2.24	A	0.9563
399.5	25.03	2.392	A	0.9563
370.2	27.01	0.3276	A	0.9563
362.7	27.57	2.034	A	0.9563
340	29.41	3.241	A	0.9563
329	30.4	1.087	A	0.9563
320.4	31.21	1.337	A	0.9563
314.4	31.81	4.595	A	0.9563
308.3	32.44	27.16	A	0.9563
305.4	32.74	79.84	A	0.9563
302.4	33.07	0.7165	A	0.9563
301.7	33.15	10.03	A	0.9563
299.7	33.36	1.444	A	0.9563
290.6	34.41	0.5008	A	0.9563
283.3	35.3	3.384	A	0.9563
261.7	38.21	0.3141	A	0.9563
251.4	39.77	2.079	A	0.9563
221.4	45.17	0.1041	A	0.9563
209.8	47.67	0.531	A	0.9563
198.8	50.31	0.2369	A	0.9563
179.4	55.73	0.1423	A	0.9563
177.1	56.46	1.049	A	0.9563
155.9	64.13	1.28	A	0.9563
136.4	73.32	1.693	A	0.9563
125.5	79.66	0.4206	A	0.9563
117.7	84.98	0.5364	A	0.9563
112.4	88.96	0.0412	A	0.9563
109.5	91.36	0.025	A	0.9563
107.2	93.31	0.7002	A	0.9563
104.2	95.94	2.825	A	0.9563
88.79	112.6	0.2932	A	0.9563
71.46	139.9	0.2336	A	0.9563
65.68	152.3	0.0365	A	0.9563
48.85	204.7	0.3815	A	0.9563
42.49	235.3	0.3724	A	0.9563
26.16	382.2	0.0651	A	0.9563
21.26	470.4	0.0212	A	0.9563
13.84	722.8	0.0051	A	0.9563
7.162	1396	0.0309	A	0.9563
4.504	2220	0.0106	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