NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	2.481	A	0.9595
3150	3.175	12.68	A	0.9595
3136	3.189	23.39	A	0.9595
3130	3.195	104.9	A	0.9595
3127	3.198	47.93	A	0.9595
3127	3.198	155.3	A	0.9595
3124	3.201	104.7	A	0.9595
3123	3.202	57.88	A	0.9595
3122	3.203	15.66	A	0.9595
3112	3.213	0.8462	A	0.9595
3110	3.215	0.6286	A	0.9595
3109	3.217	5.401	A	0.9595
3107	3.219	2.999	A	0.9595
3105	3.22	2.467	A	0.9595
3104	3.222	15.8	A	0.9595
3103	3.223	14.12	A	0.9595
3102	3.224	0.9627	A	0.9595
3098	3.228	14.87	A	0.9595
3096	3.23	3.3	A	0.9595
3087	3.239	33.73	A	0.9595
3083	3.244	28.83	A	0.9595
3082	3.245	31.43	A	0.9595
3082	3.245	26.89	A	0.9595
3080	3.247	14.68	A	0.9595
3079	3.248	26.44	A	0.9595
3076	3.25	7.301	A	0.9595
3074	3.253	0.1362	A	0.9595
3069	3.259	0.1934	A	0.9595
1586	6.305	6.592	A	0.9523
1584	6.312	16.3	A	0.9523
1579	6.334	181.4	A	0.9523
1572	6.362	244.9	A	0.9523
1571	6.367	6	A	0.9523
1566	6.385	8.198	A	0.9523
1563	6.399	0.7203	A	0.9523
1560	6.41	44.46	A	0.9523
1555	6.431	56	A	0.9523
1554	6.433	623.8	A	0.9523
1552	6.445	62.44	A	0.9523
1547	6.465	2525	A	0.9523
1543	6.483	353.5	A	0.9523
1536	6.512	638.1	A	0.9523
1526	6.553	120.9	A	0.9523
1521	6.575	36.96	A	0.9523
1518	6.587	29.49	A	0.9523
1510	6.624	682.5	A	0.9523
1493	6.698	12.84	A	0.9523
1487	6.725	17.09	A	0.9523
1479	6.762	35.68	A	0.9523
1478	6.767	39.97	A	0.9523
1476	6.775	35.28	A	0.9523
1471	6.8	16.09	A	0.9523
1463	6.834	15.81	A	0.9523
1461	6.843	122.8	A	0.9523
1459	6.853	51.41	A	0.9523
1446	6.916	0.8814	A	0.9523
1443	6.931	32.84	A	0.9523
1437	6.961	59.46	A	0.9523
1436	6.965	293.2	A	0.9523
1427	7.007	380.3	A	0.9523
1418	7.05	184	A	0.9523
1404	7.122	149.3	A	0.9523
1396	7.166	275.3	A	0.9523
1386	7.217	31.24	A	0.9523
1384	7.223	137.5	A	0.9523
1379	7.254	58.13	A	0.9523
1364	7.332	116.5	A	0.9523
1361	7.35	50.5	A	0.9523
1350	7.408	31.96	A	0.9523
1348	7.417	79.84	A	0.9523
1341	7.458	6.548	A	0.9523
1339	7.47	2.772	A	0.9523
1332	7.506	56.86	A	0.9523
1326	7.539	72.76	A	0.9523
1322	7.566	61.95	A	0.9523
1319	7.584	53.3	A	0.9523
1316	7.598	138.3	A	0.9523
1310	7.635	161	A	0.9523
1308	7.646	458.3	A	0.9523
1305	7.662	171.9	A	0.9523
1301	7.689	170.4	A	0.9523
1298	7.706	5.945	A	0.9523
1294	7.729	21.28	A	0.9523
1290	7.751	93.68	A	0.9523
1285	7.783	5.249	A	0.9523
1278	7.822	117.5	A	0.9523
1270	7.875	82.57	A	0.9523
1267	7.895	77.29	A	0.9523
1264	7.911	49.8	A	0.9523
1253	7.981	21.86	A	0.9523
1252	7.988	946.6	A	0.9523
1243	8.043	24.17	A	0.9523
1238	8.078	1345	A	0.9523
1230	8.131	1907	A	0.9523
1226	8.153	461.4	A	0.9523
1223	8.18	1277	A	0.9523
1217	8.214	3.686	A	0.9523
1214	8.24	92.87	A	0.9523
1205	8.298	124.5	A	0.9523
1203	8.315	104.3	A	0.9523
1187	8.426	49.02	A	0.9523
1186	8.435	148.3	A	0.9523
1173	8.525	3.715	A	0.9523
1166	8.574	24.21	A	0.9523
1156	8.651	17.24	A	0.9523
1146	8.726	48.07	A	0.9523
1129	8.859	924	A	0.9523
1119	8.934	378.3	A	0.9523
1117	8.954	4.378	A	0.9523
1111	8.997	5.722	A	0.9523
1105	9.046	278.7	A	0.9523
1102	9.073	445.6	A	0.9523
1101	9.085	360.2	A	0.9523
1093	9.147	5.792	A	0.9523
1083	9.237	174.8	A	0.9523
1066	9.382	8.368	A	0.9523
1063	9.412	830.3	A	0.9563
1061	9.429	572.2	A	0.9523
1053	9.5	193.8	A	0.9563
1045	9.572	3.849	A	0.9563
1035	9.663	793.5	A	0.9563
1012	9.881	776.2	A	0.9563
1010	9.901	15.23	A	0.9563
997.4	10.03	0.0722	A	0.9563
994.1	10.06	8.054	A	0.9563
992.8	10.07	31.36	A	0.9563
992.2	10.08	6.203	A	0.9563
990.2	10.1	15.81	A	0.9563
987	10.13	0.7342	A	0.9563
986.4	10.14	0.1877	A	0.9563
982.2	10.18	0.0975	A	0.9563
980	10.2	0.0605	A	0.9563
978.3	10.22	0.0155	A	0.9563
957.1	10.45	0.1967	A	0.9563
943.4	10.6	0.6913	A	0.9563
942.5	10.61	0.5371	A	0.9563
929.9	10.75	789.2	A	0.9563
906.6	11.03	1.095	A	0.9563
904.7	11.05	0.0509	A	0.9563
899.3	11.12	0.0439	A	0.9563
895.2	11.17	0.0917	A	0.9563
892.4	11.21	0.0924	A	0.9563
875	11.43	13.35	A	0.9563
869.5	11.5	85.12	A	0.9563
868.4	11.52	206	A	0.9563
862.5	11.59	10.42	A	0.9563
860.8	11.62	7.86	A	0.9563
858.9	11.64	2.093	A	0.9563
853.4	11.72	19.64	A	0.9563
851.9	11.74	13.95	A	0.9563
834.4	11.98	56.74	A	0.9563
828.3	12.07	142.3	A	0.9563
825.4	12.12	5.947	A	0.9563
822.4	12.16	2.127	A	0.9563
815.3	12.26	5.686	A	0.9563
807.8	12.38	1.968	A	0.9563
803.1	12.45	58.99	A	0.9563
791.5	12.63	30.17	A	0.9563
788	12.69	123.8	A	0.9563
786.6	12.71	117.5	A	0.9563
777.1	12.87	16.05	A	0.9563
767	13.04	1.334	A	0.9563
757.1	13.21	92.79	A	0.9563
756.1	13.23	49.42	A	0.9563
755.1	13.24	32.11	A	0.9563
750	13.33	22.91	A	0.9563
744.5	13.43	71.52	A	0.9563
738.5	13.54	0.0305	A	0.9563
736.5	13.58	19.72	A	0.9563
732.7	13.65	1.359	A	0.9563
730	13.7	6.125	A	0.9563
727.2	13.75	1.912	A	0.9563
723.1	13.83	0.7334	A	0.9563
708.7	14.11	1.972	A	0.9563
702.4	14.24	146.9	A	0.9563
701.2	14.26	141.7	A	0.9563
691.4	14.46	26.17	A	0.9563
688.8	14.52	1.507	A	0.9563
688.7	14.52	1.328	A	0.9563
674.5	14.83	1.857	A	0.9563
660.9	15.13	34.39	A	0.9563
650.1	15.38	1.539	A	0.9563
641.4	15.59	3.336	A	0.9563
637	15.7	1.854	A	0.9563
632	15.82	32.47	A	0.9563
627.1	15.95	5.731	A	0.9563
624.3	16.02	5.54	A	0.9563
622.6	16.06	17.51	A	0.9563
621.9	16.08	8.054	A	0.9563
617	16.21	14.38	A	0.9563
607.3	16.47	1.05	A	0.9563
599.4	16.68	53.17	A	0.9563
588.4	17	0.592	A	0.9563
583.7	17.13	0.4933	A	0.9563
572.5	17.47	0.485	A	0.9563
565.3	17.69	8.912	A	0.9563
550.8	18.15	0.731	A	0.9563
547.9	18.25	25.76	A	0.9563
540.7	18.49	0.5682	A	0.9563
534.2	18.72	12.3	A	0.9563
530.4	18.85	8.904	A	0.9563
517.6	19.32	23.09	A	0.9563
516.3	19.37	0.4644	A	0.9563
512.4	19.52	1.704	A	0.9563
506.5	19.74	17.32	A	0.9563
492.7	20.3	4.648	A	0.9563
480	20.84	0.0766	A	0.9563
476.2	21	8.701	A	0.9563
469.5	21.3	0.2737	A	0.9563
465.5	21.48	44.96	A	0.9563
460.4	21.72	2.31	A	0.9563
455.9	21.93	7.584	A	0.9563
455.4	21.96	22.95	A	0.9563
436.9	22.89	2.979	A	0.9563
435.3	22.98	2.511	A	0.9563
433.8	23.05	17.86	A	0.9563
416.7	24	15.33	A	0.9563
409.7	24.41	0.7641	A	0.9563
404.9	24.7	29.26	A	0.9563
400.8	24.95	1.352	A	0.9563
371.1	26.95	11.76	A	0.9563
367.3	27.23	0.4777	A	0.9563
340.8	29.34	7.127	A	0.9563
329	30.4	0.4128	A	0.9563
321.3	31.13	2.227	A	0.9563
313.4	31.9	0.9805	A	0.9563
306.9	32.59	9.682	A	0.9563
304	32.89	2.547	A	0.9563
303.7	32.93	4.198	A	0.9563
299.5	33.39	0.5104	A	0.9563
291.1	34.35	69.06	A	0.9563
288	34.73	3.803	A	0.9563
282.2	35.43	136.3	A	0.9563
262.9	38.04	1.78	A	0.9563
243	41.16	117.9	A	0.9563
221.9	45.07	5.81	A	0.9563
201.2	49.7	50.38	A	0.9563
197.2	50.71	49.48	A	0.9563
185.5	53.91	4.209	A	0.9563
170.1	58.78	0.1671	A	0.9563
144	69.46	4.762	A	0.9563
134	74.61	0.8016	A	0.9563
129.8	77.05	6.317	A	0.9563
119.6	83.6	15.3	A	0.9563
115.3	86.75	23.18	A	0.9563
111.8	89.41	0.8996	A	0.9563
109.6	91.24	1.446	A	0.9563
103	97.08	0.9249	A	0.9563
86.89	115.1	0.3557	A	0.9563
71.53	139.8	0.2707	A	0.9563
65.51	152.6	0.059	A	0.9563
48.96	204.3	0.7059	A	0.9563
41.13	243.2	0.1503	A	0.9563
23.9	418.3	0.1843	A	0.9563
20.28	493.1	0.2022	A	0.9563
13.88	720.7	0.0409	A	0.9563
7.272	1375	0.0155	A	0.9563
5.187	1928	0.0175	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