NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	16.75	A	0.9595
3159	3.166	28.89	B	0.9595
3158	3.167	9.191	A	0.9595
3128	3.197	30.51	A	0.9595
3128	3.197	133.1	B	0.9595
3123	3.202	5.086	A	0.9595
3123	3.202	83.13	B	0.9595
3116	3.209	8.303	A	0.9595
3113	3.212	1.474	B	0.9595
3111	3.215	1.28	B	0.9595
3110	3.215	1.612	A	0.9595
3107	3.218	1.078	B	0.9595
3106	3.219	24.53	A	0.9595
3105	3.221	23.65	B	0.9595
3105	3.221	3.228	A	0.9595
3101	3.225	9.671	A	0.9595
3101	3.225	0.0417	B	0.9595
3086	3.24	13.21	A	0.9595
3086	3.24	44.87	B	0.9595
3082	3.245	19.65	B	0.9595
3082	3.245	4.333	A	0.9595
3082	3.245	25.87	A	0.9595
3079	3.248	23.77	B	0.9595
3079	3.248	3.819	A	0.9595
3073	3.254	0.2558	A	0.9595
3073	3.254	0.0122	B	0.9595
1585	6.311	13.94	A	0.9523
1584	6.313	69.24	B	0.9523
1571	6.366	0.6712	A	0.9523
1570	6.369	12.93	B	0.9523
1569	6.375	0.5392	A	0.9523
1565	6.389	210	B	0.9523
1561	6.408	12.8	A	0.9523
1559	6.415	0.1451	B	0.9523
1557	6.424	1.316	A	0.9523
1556	6.426	853.4	B	0.9523
1552	6.445	0.0037	A	0.9523
1549	6.457	390.2	B	0.9523
1544	6.476	1275	B	0.9523
1543	6.482	0.0134	A	0.9523
1532	6.526	16.64	A	0.9523
1518	6.588	47.77	B	0.9523
1515	6.6	34.58	A	0.9523
1497	6.679	221.8	B	0.9523
1493	6.697	12.68	A	0.9523
1484	6.739	39.97	A	0.9523
1482	6.746	13.12	B	0.9523
1478	6.765	52.15	B	0.9523
1473	6.787	5.678	A	0.9523
1473	6.788	8.63	B	0.9523
1465	6.825	0.2873	A	0.9523
1464	6.83	44.94	B	0.9523
1458	6.86	2.236	A	0.9523
1455	6.871	3.693	B	0.9523
1441	6.94	241.2	B	0.9523
1438	6.954	28.05	A	0.9523
1437	6.959	268.8	B	0.9523
1426	7.014	1.131	A	0.9523
1403	7.129	2.156	A	0.9523
1397	7.158	152.2	B	0.9523
1390	7.193	36.13	B	0.9523
1390	7.195	8.741	A	0.9523
1389	7.198	86.78	B	0.9523
1374	7.277	7.647	A	0.9523
1362	7.343	19.53	B	0.9523
1360	7.35	85.38	A	0.9523
1352	7.398	115.2	B	0.9523
1349	7.413	0.0023	A	0.9523
1345	7.434	8.437	B	0.9523
1345	7.437	7.059	A	0.9523
1334	7.494	347.5	B	0.9523
1325	7.545	191.9	B	0.9523
1325	7.546	15.41	A	0.9523
1322	7.567	0.1673	B	0.9523
1318	7.588	43.12	A	0.9523
1313	7.618	42.25	A	0.9523
1311	7.628	160.8	B	0.9523
1310	7.634	7.981	B	0.9523
1308	7.644	8.864	A	0.9523
1306	7.656	343.3	B	0.9523
1303	7.676	1.963	A	0.9523
1296	7.716	15.24	A	0.9523
1274	7.85	296.1	B	0.9523
1273	7.858	14.58	A	0.9523
1264	7.909	367.9	B	0.9523
1258	7.948	11.79	A	0.9523
1256	7.962	114.1	A	0.9523
1255	7.966	2427	B	0.9523
1250	8.003	198.1	B	0.9523
1246	8.024	0.1682	B	0.9523
1238	8.075	0.295	A	0.9523
1230	8.13	12.51	A	0.9523
1220	8.198	4.866	A	0.9523
1220	8.198	239.4	B	0.9523
1208	8.279	15.81	B	0.9523
1203	8.31	28.85	B	0.9523
1193	8.382	1.167	A	0.9523
1192	8.388	281.5	B	0.9523
1189	8.411	0.0567	A	0.9523
1185	8.442	122.4	B	0.9523
1175	8.513	0.1483	A	0.9523
1168	8.558	1043	B	0.9523
1164	8.594	14.16	B	0.9523
1141	8.766	10.76	A	0.9523
1119	8.938	0.007	A	0.9523
1114	8.978	39.17	B	0.9523
1109	9.014	341.3	B	0.9523
1109	9.014	0.7049	A	0.9523
1107	9.03	2.669	B	0.9523
1101	9.081	0.1217	A	0.9523
1099	9.099	0.3558	A	0.9523
1095	9.136	0.2383	B	0.9523
1079	9.264	2.512	A	0.9523
1062	9.417	69.55	B	0.9563
1061	9.422	0.4337	A	0.9563
1055	9.481	4.538	B	0.9563
1044	9.578	7.331	A	0.9563
1035	9.659	116.6	B	0.9563
1027	9.737	69.65	B	0.9563
1010	9.898	0.6696	A	0.9563
995.4	10.05	0.0722	A	0.9563
995.4	10.05	0.1353	B	0.9563
993.3	10.07	13.58	A	0.9563
991.5	10.09	1.429	A	0.9563
986.6	10.14	0.374	B	0.9563
986.3	10.14	0.0238	A	0.9563
982.1	10.18	0.1741	B	0.9563
980.2	10.2	0.022	B	0.9563
979.6	10.21	0.01	A	0.9563
945.9	10.57	0	A	0.9563
945.8	10.57	1.561	B	0.9563
942.1	10.61	78.8	B	0.9563
906.3	11.03	1.097	B	0.9563
905.3	11.05	36.95	B	0.9563
903.8	11.06	0.0007	A	0.9563
901.8	11.09	0.0006	A	0.9563
895.7	11.16	0.0306	B	0.9563
894	11.19	0.0025	A	0.9563
877.5	11.4	1.443	A	0.9563
865	11.56	60.69	B	0.9563
862.8	11.59	9.149	B	0.9563
861.4	11.61	0	A	0.9563
861.1	11.61	0.8815	B	0.9563
856	11.68	0.0834	A	0.9563
854.9	11.7	0.082	A	0.9563
852.6	11.73	36.92	B	0.9563
848.5	11.79	11.97	B	0.9563
835.4	11.97	8.434	A	0.9563
820.5	12.19	1.766	B	0.9563
820.2	12.19	0.0107	A	0.9563
807.9	12.38	9.236	B	0.9563
803.6	12.44	3.465	A	0.9563
793.4	12.6	0.2487	A	0.9563
791.7	12.63	133.4	B	0.9563
781.8	12.79	1.154	A	0.9563
771.4	12.96	34.93	B	0.9563
766.9	13.04	33.34	B	0.9563
765.6	13.06	0.2577	A	0.9563
759.2	13.17	60.41	B	0.9563
757.3	13.2	0.2995	A	0.9563
755.4	13.24	5.136	B	0.9563
752.5	13.29	64.31	B	0.9563
747.8	13.37	0.4769	A	0.9563
739.2	13.53	31.27	B	0.9563
732.7	13.65	0.016	A	0.9563
731.5	13.67	2.92	B	0.9563
727.6	13.74	2.431	B	0.9563
715.5	13.98	0.202	A	0.9563
713.1	14.02	3.472	A	0.9563
712	14.04	1.731	B	0.9563
699.2	14.3	13.36	B	0.9563
689.7	14.5	3.489	A	0.9563
686.9	14.56	11.16	B	0.9563
685.3	14.59	0.0021	A	0.9563
676.9	14.77	3.702	A	0.9563
668.9	14.95	0.0351	A	0.9563
653.8	15.29	2.401	A	0.9563
651.2	15.36	0.2013	B	0.9563
642.2	15.57	10.88	B	0.9563
632.3	15.82	35.16	B	0.9563
630.8	15.85	1.198	A	0.9563
627.4	15.94	1.778	B	0.9563
623.8	16.03	6.434	B	0.9563
620.4	16.12	0.3262	A	0.9563
618.5	16.17	0.8106	A	0.9563
609.5	16.41	23.7	B	0.9563
602.9	16.59	2.681	B	0.9563
593.3	16.85	0	A	0.9563
571.9	17.49	0.0007	A	0.9563
569.7	17.55	9.092	B	0.9563
568.5	17.59	1.966	B	0.9563
563.7	17.74	0.9334	B	0.9563
558.4	17.91	1.122	A	0.9563
543.4	18.4	0.1119	A	0.9563
542.3	18.44	0.2632	B	0.9563
541	18.49	0.005	A	0.9563
537.4	18.61	4.351	B	0.9563
526.8	18.98	0.4232	A	0.9563
521.2	19.19	0.0059	A	0.9563
516	19.38	0.1504	B	0.9563
506.2	19.76	0.1521	B	0.9563
491.4	20.35	0.9222	A	0.9563
489.8	20.42	3.291	B	0.9563
486.7	20.55	0.0514	A	0.9563
476	21.01	0.414	B	0.9563
473.5	21.12	0.0963	B	0.9563
461.8	21.65	0.2135	A	0.9563
457.7	21.85	0.0077	A	0.9563
440.8	22.69	0.059	B	0.9563
434.9	22.99	0.0206	A	0.9563
433.6	23.07	3.714	B	0.9563
410.6	24.35	0.0707	A	0.9563
404.1	24.75	15.66	B	0.9563
401	24.94	0.0044	A	0.9563
399	25.06	0.7304	B	0.9563
355.7	28.11	0.0002	A	0.9563
353.2	28.32	22.2	B	0.9563
352	28.41	0.0002	A	0.9563
336	29.76	34.42	B	0.9563
327.9	30.5	0.9236	B	0.9563
325.3	30.74	1.17	A	0.9563
322	31.06	5.031	B	0.9563
312.5	32	1.533	B	0.9563
296.3	33.75	0.4255	A	0.9563
294.6	33.95	1.183	A	0.9563
288.4	34.68	1.658	B	0.9563
283.3	35.3	0.0075	A	0.9563
279.8	35.74	1.84	B	0.9563
244.1	40.97	0.0525	A	0.9563
237.7	42.06	0.8641	B	0.9563
234	42.74	43.22	B	0.9563
213.1	46.93	0.0082	A	0.9563
179.5	55.71	0.4765	B	0.9563
175.4	57.03	1.008	B	0.9563
170.1	58.8	0.0147	A	0.9563
155.9	64.13	0.0026	A	0.9563
148.2	67.46	5.23	B	0.9563
137.2	72.88	0.0032	A	0.9563
128.7	77.7	0.7378	B	0.9563
123.9	80.68	0.0023	A	0.9563
108	92.62	1.247	B	0.9563
107.6	92.93	0.0143	A	0.9563
87.67	114.1	0.9707	B	0.9563
82.11	121.8	0.3312	A	0.9563
75.28	132.8	0.0062	A	0.9563
62.2	160.8	0.6937	B	0.9563
50.93	196.3	0.0023	A	0.9563
50.76	197	1.897	B	0.9563
14.47	691.3	0.0006	A	0.9563
10.94	913.8	0.0028	B	0.9563
5.446	1836	0.0062	B	0.9563
4.179	2393	0	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