NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.166	29.77	A	0.9595
3151	3.174	14.47	A	0.9595
3149	3.176	20	A	0.9595
3130	3.195	50.91	A	0.9595
3127	3.198	34.74	A	0.9595
3125	3.2	109.4	A	0.9595
3124	3.201	145.1	A	0.9595
3123	3.202	30.82	A	0.9595
3113	3.212	3.121	A	0.9595
3110	3.215	4.972	A	0.9595
3108	3.217	17.78	A	0.9595
3107	3.219	10.01	A	0.9595
3106	3.22	5.893	A	0.9595
3104	3.222	10.73	A	0.9595
3103	3.223	55.08	A	0.9595
3102	3.224	11.09	A	0.9595
3100	3.226	0.0781	A	0.9595
3099	3.227	8.67	A	0.9595
3098	3.228	8.714	A	0.9595
3088	3.239	21.59	A	0.9595
3087	3.239	33.49	A	0.9595
3085	3.241	61.78	A	0.9595
3082	3.245	16.12	A	0.9595
3078	3.249	17.92	A	0.9595
3077	3.25	16.76	A	0.9595
3074	3.253	0.7268	A	0.9595
3074	3.253	0.9272	A	0.9595
3071	3.256	0.3651	A	0.9595
1586	6.304	0.6896	A	0.9523
1585	6.307	4.305	A	0.9523
1583	6.317	7.249	A	0.9523
1579	6.331	37.93	A	0.9523
1573	6.358	1.517	A	0.9523
1564	6.395	6.118	A	0.9523
1559	6.413	546.1	A	0.9523
1556	6.428	1383	A	0.9523
1554	6.435	91.8	A	0.9523
1551	6.447	295.5	A	0.9523
1550	6.451	991.9	A	0.9523
1545	6.474	1426	A	0.9523
1544	6.479	247	A	0.9523
1534	6.518	50.71	A	0.9523
1532	6.528	322.6	A	0.9523
1527	6.549	27.77	A	0.9523
1516	6.596	3.873	A	0.9523
1515	6.601	19.04	A	0.9523
1493	6.7	43.23	A	0.9523
1487	6.723	367.1	A	0.9523
1483	6.742	8.675	A	0.9523
1481	6.752	44.57	A	0.9523
1475	6.78	2.393	A	0.9523
1468	6.814	3.774	A	0.9523
1466	6.823	40.19	A	0.9523
1462	6.841	43.79	A	0.9523
1457	6.862	16.03	A	0.9523
1455	6.873	54.65	A	0.9523
1447	6.909	29.6	A	0.9523
1441	6.942	29.73	A	0.9523
1436	6.966	29.82	A	0.9523
1431	6.99	5.176	A	0.9523
1426	7.014	92.95	A	0.9523
1413	7.08	9.175	A	0.9523
1402	7.13	51.84	A	0.9523
1396	7.162	0.1963	A	0.9523
1382	7.236	24.23	A	0.9523
1376	7.267	40.75	A	0.9523
1365	7.324	39.79	A	0.9523
1360	7.351	8.593	A	0.9523
1356	7.377	257	A	0.9523
1349	7.411	0.5508	A	0.9523
1342	7.453	2.933	A	0.9523
1337	7.477	19.96	A	0.9523
1335	7.489	2.201	A	0.9523
1332	7.508	3.819	A	0.9523
1324	7.555	55.11	A	0.9523
1321	7.573	57.23	A	0.9523
1320	7.575	212.2	A	0.9523
1318	7.59	302.7	A	0.9523
1310	7.636	364.8	A	0.9523
1310	7.636	116.3	A	0.9523
1303	7.677	117	A	0.9523
1299	7.7	17.98	A	0.9523
1295	7.721	67.26	A	0.9523
1292	7.743	11.31	A	0.9523
1282	7.799	1.882	A	0.9523
1277	7.83	12.38	A	0.9523
1272	7.864	116.5	A	0.9523
1270	7.871	109	A	0.9523
1262	7.922	36.78	A	0.9523
1254	7.972	171.5	A	0.9523
1247	8.018	56.37	A	0.9523
1244	8.036	33.24	A	0.9523
1241	8.058	718	A	0.9523
1238	8.081	806.8	A	0.9523
1229	8.139	2792	A	0.9523
1225	8.161	96.59	A	0.9523
1221	8.187	153.6	A	0.9523
1206	8.291	205.9	A	0.9523
1205	8.301	2.67	A	0.9523
1194	8.374	146.3	A	0.9523
1191	8.395	100.7	A	0.9523
1186	8.429	31.92	A	0.9523
1185	8.437	59.46	A	0.9523
1179	8.481	39.46	A	0.9523
1170	8.544	95.16	A	0.9523
1154	8.664	27.31	A	0.9523
1149	8.706	10	A	0.9523
1126	8.878	132.5	A	0.9523
1117	8.95	19.73	A	0.9523
1115	8.971	75.68	A	0.9523
1109	9.019	24.39	A	0.9523
1102	9.071	314.7	A	0.9523
1088	9.19	9.096	A	0.9523
1084	9.228	19.51	A	0.9523
1080	9.255	12.95	A	0.9523
1075	9.302	8.429	A	0.9523
1061	9.421	13.78	A	0.9563
1055	9.479	6.532	A	0.9563
1054	9.489	11.43	A	0.9563
1042	9.594	92.36	A	0.9563
1038	9.636	27.35	A	0.9563
1019	9.815	2.708	A	0.9563
1009	9.911	0.6105	A	0.9563
997.7	10.02	0.0028	A	0.9563
997.4	10.03	10.17	A	0.9563
996.4	10.04	0.0341	A	0.9563
995	10.05	0.0375	A	0.9563
992.9	10.07	37.17	A	0.9563
990.9	10.09	4.113	A	0.9563
984.1	10.16	0.0194	A	0.9563
978.4	10.22	0.1559	A	0.9563
978.2	10.22	0.1453	A	0.9563
958.8	10.43	0.2942	A	0.9563
955.7	10.46	0.0066	A	0.9563
948.7	10.54	0.9861	A	0.9563
945.9	10.57	0.333	A	0.9563
943.4	10.6	0.3769	A	0.9563
939.2	10.65	29.53	A	0.9563
901.1	11.1	0.0093	A	0.9563
898.5	11.13	1.146	A	0.9563
898.3	11.13	2.676	A	0.9563
895.4	11.17	0.3776	A	0.9563
882.5	11.33	87.28	A	0.9563
869.2	11.51	8.614	A	0.9563
865.4	11.56	0.6322	A	0.9563
861.8	11.6	0.0729	A	0.9563
859.4	11.64	0.961	A	0.9563
859.2	11.64	0.5068	A	0.9563
858.3	11.65	9.325	A	0.9563
851.9	11.74	37.06	A	0.9563
822.1	12.16	3.573	A	0.9563
820	12.19	1.874	A	0.9563
818.7	12.21	8.736	A	0.9563
818.2	12.22	5.458	A	0.9563
807.2	12.39	11.74	A	0.9563
805.1	12.42	48.43	A	0.9563
796.8	12.55	28.31	A	0.9563
791.3	12.64	6.233	A	0.9563
782.6	12.78	21.24	A	0.9563
781.1	12.8	9.805	A	0.9563
775.4	12.9	96.12	A	0.9563
765.7	13.06	48.23	A	0.9563
761.6	13.13	11.77	A	0.9563
761.2	13.14	22.84	A	0.9563
755.7	13.23	117.9	A	0.9563
752.3	13.29	6.238	A	0.9563
750	13.33	70.32	A	0.9563
748.1	13.37	1.131	A	0.9563
742.8	13.46	0.3236	A	0.9563
739.4	13.53	0.7023	A	0.9563
736.7	13.57	1.852	A	0.9563
722.3	13.85	1.337	A	0.9563
717.4	13.94	0.5817	A	0.9563
706.4	14.16	9.699	A	0.9563
702	14.25	0.0405	A	0.9563
699.2	14.3	0.5218	A	0.9563
689.2	14.51	8.828	A	0.9563
685	14.6	0.2042	A	0.9563
682	14.66	124	A	0.9563
665	15.04	11.96	A	0.9563
658.5	15.19	9.755	A	0.9563
657.2	15.22	2.807	A	0.9563
651.3	15.35	3.774	A	0.9563
644.7	15.51	0.7073	A	0.9563
634.8	15.75	91.86	A	0.9563
631.2	15.84	37.92	A	0.9563
626.4	15.96	0.5425	A	0.9563
623.9	16.03	5.981	A	0.9563
619.7	16.14	4.041	A	0.9563
615.7	16.24	0.5627	A	0.9563
597.6	16.73	2.361	A	0.9563
594.1	16.83	4.489	A	0.9563
590.6	16.93	0.3928	A	0.9563
581.2	17.21	7.263	A	0.9563
579.3	17.26	2.483	A	0.9563
569.6	17.56	1.285	A	0.9563
553.2	18.08	0.4404	A	0.9563
552	18.11	0.0039	A	0.9563
544.9	18.35	1.424	A	0.9563
539.9	18.52	0.0375	A	0.9563
533.4	18.75	0.9257	A	0.9563
533	18.76	1.233	A	0.9563
519.5	19.25	0.0397	A	0.9563
513.6	19.47	0.2042	A	0.9563
500.8	19.97	1.219	A	0.9563
498.3	20.07	3.044	A	0.9563
478.8	20.88	0.0246	A	0.9563
473.1	21.14	0.5368	A	0.9563
470.7	21.24	0.1543	A	0.9563
459	21.79	0.6058	A	0.9563
458.8	21.79	0.717	A	0.9563
455.7	21.94	3.134	A	0.9563
453.3	22.06	0.0964	A	0.9563
440.4	22.71	1.773	A	0.9563
439.5	22.76	1.289	A	0.9563
424.2	23.57	0.2335	A	0.9563
419.1	23.86	0.4997	A	0.9563
411.1	24.32	1.499	A	0.9563
403.2	24.8	1.421	A	0.9563
387.3	25.82	0.0416	A	0.9563
382.1	26.17	3.785	A	0.9563
368.6	27.13	0.0721	A	0.9563
351.7	28.43	1.015	A	0.9563
331.4	30.18	11.41	A	0.9563
329.9	30.31	1.113	A	0.9563
326.1	30.67	5.611	A	0.9563
325.2	30.75	0.3688	A	0.9563
296.7	33.7	0.6344	A	0.9563
293.8	34.04	1.783	A	0.9563
292.1	34.23	0.0706	A	0.9563
290.2	34.46	1.929	A	0.9563
289.8	34.5	9.161	A	0.9563
265.2	37.71	0.0018	A	0.9563
254.1	39.35	15.23	A	0.9563
248.5	40.24	13.62	A	0.9563
243.7	41.04	0.882	A	0.9563
212.1	47.14	0.039	A	0.9563
171.2	58.42	0.6854	A	0.9563
169.4	59.02	0.4867	A	0.9563
156.3	63.96	0.7174	A	0.9563
145	68.97	0.7839	A	0.9563
143.8	69.56	2.857	A	0.9563
136	73.54	0.4008	A	0.9563
130.1	76.89	0.1264	A	0.9563
117.9	84.79	0.0529	A	0.9563
110.2	90.76	0.0426	A	0.9563
103.4	96.67	1.546	A	0.9563
84.31	118.6	2.648	A	0.9563
72.29	138.3	0.0904	A	0.9563
67.67	147.8	0.0097	A	0.9563
63.4	157.7	0.2501	A	0.9563
50.98	196.2	0.0932	A	0.9563
50.09	199.6	0.4431	A	0.9563
29.98	333.5	0.0297	A	0.9563
20.54	486.8	0.0954	A	0.9563
9.907	1009	0.0043	A	0.9563
7.524	1329	0.0006	A	0.9563
4.211	2375	0.0152	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