NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	10.27	A	0.9595
3131	3.194	32.4	A	0.9595
3125	3.2	66.44	A	0.9595
3125	3.2	18.55	A	0.9595
3113	3.212	6.18	A	0.9595
3112	3.213	18.53	A	0.9595
3107	3.218	101.7	A	0.9595
3103	3.223	80.87	A	0.9595
3099	3.227	230.9	A	0.9595
3094	3.232	22.52	A	0.9595
3094	3.232	7.945	A	0.9595
3093	3.233	17.66	A	0.9595
3092	3.234	2.215	A	0.9595
3089	3.237	7.896	A	0.9595
3089	3.237	19.55	A	0.9595
3086	3.24	0.744	A	0.9595
3084	3.242	52.79	A	0.9595
3084	3.243	13.11	A	0.9595
3082	3.245	1.469	A	0.9595
3078	3.249	13.76	A	0.9595
3063	3.264	105.7	A	0.9595
3062	3.266	49.48	A	0.9595
3062	3.266	151.2	A	0.9595
3061	3.267	64.52	A	0.9595
3059	3.269	63.46	A	0.9595
3049	3.28	40.35	A	0.9595
3045	3.284	13.42	A	0.9595
3044	3.286	2.847	A	0.9595
3043	3.286	19	A	0.9595
3043	3.287	8.259	A	0.9595
3041	3.288	39.65	A	0.9595
3039	3.29	175.6	A	0.9595
1587	6.302	12.23	A	0.9523
1582	6.32	1.484	A	0.9523
1582	6.323	3.233	A	0.9523
1580	6.328	9.976	A	0.9523
1575	6.351	0.4217	A	0.9523
1574	6.355	5.925	A	0.9523
1567	6.38	7.122	A	0.9523
1559	6.412	691.5	A	0.9523
1553	6.438	168.7	A	0.9523
1550	6.451	110.6	A	0.9523
1547	6.464	124.8	A	0.9523
1545	6.473	1.593	A	0.9523
1543	6.481	30.5	A	0.9523
1536	6.512	5425	A	0.9523
1531	6.53	3078	A	0.9523
1526	6.553	60.51	A	0.9523
1514	6.607	290.8	A	0.9523
1495	6.691	19.27	A	0.9523
1493	6.698	22.3	A	0.9523
1486	6.729	92.92	A	0.9523
1483	6.745	113.3	A	0.9523
1480	6.756	22.95	A	0.9523
1478	6.767	61.56	A	0.9523
1472	6.795	39.43	A	0.9523
1460	6.849	690.6	A	0.9523
1457	6.864	14.83	A	0.9523
1456	6.869	7.278	A	0.9523
1444	6.925	93.91	A	0.9523
1442	6.937	10.64	A	0.9523
1439	6.95	21.73	A	0.9523
1434	6.974	100.8	A	0.9523
1428	7.002	612.7	A	0.9523
1426	7.015	4.428	A	0.9523
1413	7.076	363.1	A	0.9523
1411	7.088	127.1	A	0.9523
1395	7.171	635.6	A	0.9523
1393	7.181	120.4	A	0.9523
1382	7.233	69.58	A	0.9523
1376	7.269	102.8	A	0.9523
1362	7.344	405.7	A	0.9523
1337	7.482	16.16	A	0.9523
1335	7.491	4.151	A	0.9523
1331	7.513	71.38	A	0.9523
1328	7.531	36.28	A	0.9523
1322	7.562	164.6	A	0.9523
1316	7.599	97.27	A	0.9523
1314	7.611	554.4	A	0.9523
1312	7.623	89.15	A	0.9523
1308	7.646	1042	A	0.9523
1306	7.658	220.6	A	0.9523
1300	7.693	514.5	A	0.9523
1297	7.708	427.7	A	0.9523
1293	7.734	69.82	A	0.9523
1291	7.745	136.9	A	0.9523
1289	7.757	440.4	A	0.9523
1288	7.764	422.6	A	0.9523
1285	7.782	154	A	0.9523
1277	7.831	871.2	A	0.9523
1275	7.843	191	A	0.9523
1268	7.887	740.8	A	0.9523
1259	7.941	68.51	A	0.9523
1246	8.025	1041	A	0.9523
1245	8.035	794.1	A	0.9523
1240	8.063	691.8	A	0.9523
1234	8.103	159.1	A	0.9523
1225	8.161	547	A	0.9523
1223	8.179	19.47	A	0.9523
1216	8.226	2536	A	0.9523
1211	8.26	59.75	A	0.9523
1202	8.322	184	A	0.9523
1199	8.338	204	A	0.9523
1195	8.367	8.469	A	0.9523
1188	8.418	40.77	A	0.9523
1179	8.48	169.7	A	0.9523
1179	8.485	9.902	A	0.9523
1176	8.501	0.9361	A	0.9523
1175	8.514	55.62	A	0.9523
1170	8.544	82.49	A	0.9523
1165	8.583	28.92	A	0.9523
1140	8.769	23.57	A	0.9523
1123	8.902	1.041	A	0.9523
1112	8.993	10.07	A	0.9523
1108	9.026	28.28	A	0.9523
1107	9.033	1.847	A	0.9523
1097	9.115	176.2	A	0.9523
1095	9.135	20.92	A	0.9523
1080	9.263	9.886	A	0.9523
1072	9.328	1.647	A	0.9523
1062	9.412	8.805	A	0.9563
1059	9.445	84.68	A	0.9563
1056	9.47	16.53	A	0.9563
1054	9.484	2.012	A	0.9563
1051	9.517	14.6	A	0.9563
1045	9.568	91.39	A	0.9563
1041	9.61	75.02	A	0.9563
1025	9.752	9.738	A	0.9563
1008	9.919	6.58	A	0.9563
1004	9.964	43.34	A	0.9563
993.7	10.06	24.99	A	0.9563
991.5	10.09	372.9	A	0.9563
988.7	10.11	34.8	A	0.9563
984.4	10.16	173.5	A	0.9563
966.6	10.35	0.009	A	0.9563
965.3	10.36	0.0059	A	0.9563
964.9	10.36	0.1722	A	0.9563
963.7	10.38	0.0792	A	0.9563
956	10.46	0.0374	A	0.9563
951.6	10.51	0.9822	A	0.9563
942.5	10.61	2.359	A	0.9563
926.9	10.79	3.363	A	0.9563
924.3	10.82	1.32	A	0.9563
923.4	10.83	0.4208	A	0.9563
922.9	10.84	3.082	A	0.9563
909.7	10.99	0.1934	A	0.9563
908.4	11.01	2.505	A	0.9563
880.4	11.36	4.513	A	0.9563
871.6	11.47	1.886	A	0.9563
853	11.72	0.3252	A	0.9563
852.1	11.74	1.257	A	0.9563
850.6	11.76	0.4374	A	0.9563
849.6	11.77	0.5079	A	0.9563
847.3	11.8	0.2766	A	0.9563
846.6	11.81	1.044	A	0.9563
844.7	11.84	2.119	A	0.9563
841.2	11.89	5.495	A	0.9563
837.8	11.94	5.661	A	0.9563
830.1	12.05	30.96	A	0.9563
819.7	12.2	27.54	A	0.9563
812.2	12.31	2.998	A	0.9563
808.1	12.38	1.317	A	0.9563
800	12.5	6.404	A	0.9563
798.5	12.52	8.686	A	0.9563
787.8	12.69	4.253	A	0.9563
779.2	12.83	21.55	A	0.9563
779	12.84	16.74	A	0.9563
773.4	12.93	191.3	A	0.9563
762.1	13.12	0.0283	A	0.9563
753.5	13.27	5.855	A	0.9563
750.9	13.32	2.53	A	0.9563
749	13.35	41	A	0.9563
748.9	13.35	124.8	A	0.9563
745.5	13.41	4.107	A	0.9563
743.8	13.44	113.9	A	0.9563
738.5	13.54	0.557	A	0.9563
730.6	13.69	7.238	A	0.9563
729.7	13.71	10.24	A	0.9563
724.5	13.8	28.22	A	0.9563
721.5	13.86	1.025	A	0.9563
709.4	14.1	34.52	A	0.9563
707.9	14.13	17.47	A	0.9563
701	14.26	0.3353	A	0.9563
693	14.43	1.757	A	0.9563
692.5	14.44	1.94	A	0.9563
686.4	14.57	0.707	A	0.9563
685	14.6	11.65	A	0.9563
680.4	14.7	1.74	A	0.9563
679.1	14.72	12.01	A	0.9563
666.3	15.01	0.2958	A	0.9563
662.9	15.08	9.681	A	0.9563
655.8	15.25	30.95	A	0.9563
648.8	15.41	0.5188	A	0.9563
646.3	15.47	0.5476	A	0.9563
636.2	15.72	20.6	A	0.9563
632.3	15.81	1.664	A	0.9563
629.3	15.89	19.34	A	0.9563
625.7	15.98	22.25	A	0.9563
622.6	16.06	5.605	A	0.9563
618.2	16.18	2.397	A	0.9563
609.4	16.41	0.0384	A	0.9563
594.5	16.82	1.802	A	0.9563
593.8	16.84	1.128	A	0.9563
579.9	17.25	0.8831	A	0.9563
567.1	17.63	27.82	A	0.9563
558.5	17.9	0.5085	A	0.9563
556	17.99	0.1278	A	0.9563
551.2	18.14	0.2243	A	0.9563
544.8	18.36	0.1963	A	0.9563
543.6	18.4	0.9529	A	0.9563
527.6	18.95	1.423	A	0.9563
515.4	19.4	0.0934	A	0.9563
501.6	19.93	0.3805	A	0.9563
490.1	20.41	7.2	A	0.9563
487.1	20.53	2.086	A	0.9563
485.1	20.61	0.4892	A	0.9563
470.2	21.27	0.4434	A	0.9563
456.3	21.92	1.319	A	0.9563
449.8	22.23	1.804	A	0.9563
445.6	22.44	87.73	A	0.9563
438.7	22.79	2.554	A	0.9563
435.6	22.96	0.4127	A	0.9563
429.2	23.3	4.671	A	0.9563
424.6	23.55	2.803	A	0.9563
421.5	23.73	15.13	A	0.9563
416.3	24.02	5.155	A	0.9563
409.5	24.42	43.89	A	0.9563
401.9	24.88	0.5613	A	0.9563
400.4	24.98	4.104	A	0.9563
397.8	25.14	53.13	A	0.9563
390	25.64	0.4268	A	0.9563
379.9	26.32	0.3993	A	0.9563
356.5	28.05	3.918	A	0.9563
352.3	28.38	5.572	A	0.9563
339.6	29.45	49.64	A	0.9563
338.2	29.57	9.235	A	0.9563
317.3	31.51	0.0916	A	0.9563
297.6	33.6	3.48	A	0.9563
275.1	36.35	0.1672	A	0.9563
272.7	36.67	2.816	A	0.9563
270.9	36.91	0.1543	A	0.9563
254.9	39.23	12.12	A	0.9563
239.8	41.7	0.5781	A	0.9563
237.4	42.13	0.4187	A	0.9563
220.1	45.44	0.2653	A	0.9563
201.9	49.53	3.204	A	0.9563
182.3	54.85	0.5864	A	0.9563
172.6	57.92	0.5223	A	0.9563
170.7	58.58	0.1242	A	0.9563
153.5	65.13	0.0831	A	0.9563
141.7	70.57	0.0829	A	0.9563
137.3	72.81	2.154	A	0.9563
126.2	79.25	0.1819	A	0.9563
124	80.67	0.1181	A	0.9563
107.2	93.27	1.222	A	0.9563
98.12	101.9	0.0225	A	0.9563
94.06	106.3	0.0017	A	0.9563
72.75	137.5	0.0614	A	0.9563
69.96	142.9	0.0762	A	0.9563
69.01	144.9	0.315	A	0.9563
66	151.5	0.0172	A	0.9563
58.1	172.1	0.3337	A	0.9563
46.91	213.2	0.0758	A	0.9563
39.01	256.4	0.4324	A	0.9563
33.44	299	0.0216	A	0.9563
33.26	300.6	0.0305	A	0.9563
11.17	895.5	0.0136	A	0.9563
7.73	1294	0.0045	A	0.9563
5.3	1887	0.0406	A	0.9563
2.534	3946	0.0019	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