NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.189	7.624	A	0.9595
3125	3.2	31.7	A	0.9595
3116	3.209	5.107	A	0.9595
3108	3.218	65.21	A	0.9595
3105	3.221	177.4	A	0.9595
3104	3.222	104	A	0.9595
3101	3.225	161.8	A	0.9595
3100	3.226	2.553	A	0.9595
3096	3.23	31.08	A	0.9595
3095	3.231	5.479	A	0.9595
3094	3.232	3.18	A	0.9595
3090	3.236	5.637	A	0.9595
3086	3.24	1.72	A	0.9595
3084	3.243	6.373	A	0.9595
3083	3.244	1.868	A	0.9595
3081	3.245	6.18	A	0.9595
3079	3.248	5.158	A	0.9595
3068	3.259	10.91	A	0.9595
3064	3.264	8.57	A	0.9595
3063	3.264	131.8	A	0.9595
3059	3.269	57.65	A	0.9595
3056	3.272	76.86	A	0.9595
3051	3.278	35.76	A	0.9595
3046	3.283	75.6	A	0.9595
3045	3.284	6.386	A	0.9595
3041	3.288	17.29	A	0.9595
3039	3.291	130.8	A	0.9595
3039	3.291	38.77	A	0.9595
1583	6.316	8.934	A	0.9523
1582	6.322	1.25	A	0.9523
1580	6.33	24.85	A	0.9523
1574	6.355	50.13	A	0.9523
1570	6.368	26.14	A	0.9523
1565	6.388	64.7	A	0.9523
1560	6.412	44.04	A	0.9523
1556	6.427	194.9	A	0.9523
1552	6.443	415	A	0.9523
1546	6.467	120.8	A	0.9523
1544	6.477	87.95	A	0.9523
1540	6.495	4.088	A	0.9523
1535	6.513	1557	A	0.9523
1528	6.545	91.79	A	0.9523
1520	6.579	629	A	0.9523
1519	6.582	91.01	A	0.9523
1511	6.617	255	A	0.9523
1499	6.671	471.2	A	0.9523
1491	6.705	88.75	A	0.9523
1485	6.733	8.03	A	0.9523
1480	6.755	6.663	A	0.9523
1476	6.773	142.1	A	0.9523
1469	6.807	513	A	0.9523
1465	6.826	297.7	A	0.9523
1461	6.845	45.81	A	0.9523
1454	6.879	127.1	A	0.9523
1450	6.895	312.4	A	0.9523
1447	6.912	186.2	A	0.9523
1441	6.939	712.3	A	0.9523
1430	6.992	243.2	A	0.9523
1425	7.017	178.2	A	0.9523
1424	7.023	14.86	A	0.9523
1412	7.08	3.809	A	0.9523
1404	7.12	10.8	A	0.9523
1394	7.175	31.05	A	0.9523
1382	7.234	61.6	A	0.9523
1378	7.258	88.38	A	0.9523
1369	7.305	40.94	A	0.9523
1362	7.342	9.866	A	0.9523
1350	7.406	56.51	A	0.9523
1343	7.448	57.58	A	0.9523
1341	7.457	142.1	A	0.9523
1333	7.502	105.4	A	0.9523
1330	7.521	65.26	A	0.9523
1326	7.541	22.57	A	0.9523
1321	7.57	133.2	A	0.9523
1319	7.584	6.349	A	0.9523
1317	7.594	16.78	A	0.9523
1315	7.605	410.2	A	0.9523
1313	7.615	106.6	A	0.9523
1302	7.678	12.4	A	0.9523
1299	7.696	124	A	0.9523
1297	7.708	208.5	A	0.9523
1292	7.74	8.541	A	0.9523
1285	7.784	77.43	A	0.9523
1282	7.801	552	A	0.9523
1279	7.818	62.3	A	0.9523
1274	7.852	60.55	A	0.9523
1268	7.886	47.29	A	0.9523
1258	7.952	2.215	A	0.9523
1254	7.977	351.9	A	0.9523
1248	8.01	73.59	A	0.9523
1244	8.041	42.94	A	0.9523
1240	8.064	112.4	A	0.9523
1227	8.151	12.06	A	0.9523
1224	8.173	763.8	A	0.9523
1220	8.198	110.3	A	0.9523
1217	8.218	378.6	A	0.9523
1214	8.235	213.8	A	0.9523
1198	8.349	722.3	A	0.9523
1196	8.36	158.8	A	0.9523
1188	8.421	4560	A	0.9523
1179	8.48	6.701	A	0.9523
1176	8.505	127.7	A	0.9523
1173	8.525	50.5	A	0.9523
1168	8.559	351.5	A	0.9523
1165	8.585	280.7	A	0.9523
1144	8.744	3.329	A	0.9523
1141	8.766	20.01	A	0.9523
1122	8.915	110.2	A	0.9523
1118	8.942	73.07	A	0.9523
1111	9	4.646	A	0.9523
1105	9.053	80.26	A	0.9523
1097	9.118	97.39	A	0.9523
1083	9.23	0.6878	A	0.9523
1082	9.239	41.82	A	0.9523
1072	9.33	10.28	A	0.9523
1069	9.352	15.15	A	0.9523
1060	9.438	79.8	A	0.9563
1052	9.509	14.58	A	0.9563
1048	9.545	19.75	A	0.9563
1038	9.634	88.55	A	0.9563
1032	9.688	9.291	A	0.9563
1016	9.847	214.5	A	0.9563
1008	9.925	19.65	A	0.9563
990.5	10.1	242.8	A	0.9563
988.4	10.12	33.11	A	0.9563
987.5	10.13	23.03	A	0.9563
968.2	10.33	0.1289	A	0.9563
959.7	10.42	0.0156	A	0.9563
957	10.45	0.03	A	0.9563
954.4	10.48	0.793	A	0.9563
949.3	10.53	2.501	A	0.9563
944.2	10.59	0.7591	A	0.9563
938.4	10.66	3.167	A	0.9563
927.9	10.78	0.5047	A	0.9563
926.3	10.8	0.7377	A	0.9563
919.9	10.87	1.032	A	0.9563
916.8	10.91	0.3661	A	0.9563
906.6	11.03	1.804	A	0.9563
902.6	11.08	81.52	A	0.9563
885.2	11.3	26.48	A	0.9563
878.3	11.39	1.714	A	0.9563
855.3	11.69	14.94	A	0.9563
851.9	11.74	2.462	A	0.9563
850.7	11.75	102	A	0.9563
844.3	11.84	0.3032	A	0.9563
842.5	11.87	5.032	A	0.9563
839.6	11.91	1.733	A	0.9563
836.7	11.95	0.5967	A	0.9563
834.9	11.98	14.83	A	0.9563
826.3	12.1	10.29	A	0.9563
818.3	12.22	53.86	A	0.9563
809.4	12.36	0.9414	A	0.9563
802.3	12.46	1.21	A	0.9563
800.3	12.5	1.24	A	0.9563
796.5	12.56	6.672	A	0.9563
791.4	12.64	1.417	A	0.9563
783	12.77	36.56	A	0.9563
782.5	12.78	16.67	A	0.9563
779.5	12.83	34.23	A	0.9563
777.2	12.87	1.824	A	0.9563
774.3	12.91	99.87	A	0.9563
759.4	13.17	3.646	A	0.9563
755.5	13.24	14.4	A	0.9563
749.9	13.34	37.96	A	0.9563
748.5	13.36	46.03	A	0.9563
745.5	13.41	68.07	A	0.9563
740.6	13.5	57.53	A	0.9563
736.9	13.57	14.02	A	0.9563
731.9	13.66	0.3707	A	0.9563
731.5	13.67	1.335	A	0.9563
728.8	13.72	26.91	A	0.9563
727.2	13.75	10.56	A	0.9563
722	13.85	1.142	A	0.9563
705.1	14.18	0.4963	A	0.9563
694.2	14.41	56.42	A	0.9563
690.6	14.48	19.68	A	0.9563
688.9	14.52	23.46	A	0.9563
681.5	14.67	4.25	A	0.9563
675.1	14.81	0.2998	A	0.9563
665	15.04	26.98	A	0.9563
653.9	15.29	10.25	A	0.9563
649.6	15.39	2.423	A	0.9563
646.6	15.47	1.323	A	0.9563
639.8	15.63	3.357	A	0.9563
634.9	15.75	2.632	A	0.9563
631.7	15.83	1.176	A	0.9563
622.4	16.07	0.3523	A	0.9563
620.8	16.11	3.185	A	0.9563
614.6	16.27	3.222	A	0.9563
610	16.39	0.3231	A	0.9563
602.2	16.6	0.9386	A	0.9563
597.4	16.74	23.33	A	0.9563
587.6	17.02	1	A	0.9563
584.1	17.12	1.781	A	0.9563
579.3	17.26	9.712	A	0.9563
569.1	17.57	0.0482	A	0.9563
565.6	17.68	2.953	A	0.9563
553.5	18.07	0.7723	A	0.9563
551.8	18.12	0.0667	A	0.9563
538.2	18.58	1.984	A	0.9563
534.8	18.7	18.12	A	0.9563
522.4	19.14	11.92	A	0.9563
515.4	19.4	0.3427	A	0.9563
513.6	19.47	0.102	A	0.9563
502.8	19.89	1.306	A	0.9563
501.8	19.93	4.449	A	0.9563
488.9	20.45	0.3886	A	0.9563
475.2	21.04	0.3676	A	0.9563
473.7	21.11	6.285	A	0.9563
465.6	21.48	1.091	A	0.9563
457.7	21.85	4.927	A	0.9563
451.4	22.15	3.488	A	0.9563
449.7	22.24	26.44	A	0.9563
439.3	22.76	4.45	A	0.9563
434.4	23.02	149.4	A	0.9563
425.5	23.5	0.8277	A	0.9563
419.6	23.83	6.961	A	0.9563
413.5	24.18	2.481	A	0.9563
396.8	25.2	32.45	A	0.9563
388.5	25.74	1.847	A	0.9563
382.5	26.14	4.282	A	0.9563
364.8	27.41	0.0885	A	0.9563
361.4	27.67	0.2072	A	0.9563
337.8	29.6	1.892	A	0.9563
336	29.76	2.467	A	0.9563
332.3	30.1	2.299	A	0.9563
321.6	31.1	0.1001	A	0.9563
306.5	32.62	4.512	A	0.9563
296.4	33.74	0.0083	A	0.9563
291.8	34.27	0.4731	A	0.9563
289.2	34.58	0.43	A	0.9563
271.7	36.8	1.837	A	0.9563
268	37.32	0.0255	A	0.9563
258.4	38.7	3.678	A	0.9563
250.7	39.89	0.1673	A	0.9563
230.5	43.39	1.325	A	0.9563
206	48.55	0.1082	A	0.9563
178.3	56.08	1.827	A	0.9563
174.7	57.23	1.869	A	0.9563
165	60.59	1.381	A	0.9563
148.3	67.45	0.9682	A	0.9563
144.4	69.24	1.16	A	0.9563
134.2	74.53	0.65	A	0.9563
123.6	80.9	0.4385	A	0.9563
120.7	82.83	0.1011	A	0.9563
109.1	91.62	0.3527	A	0.9563
103.7	96.4	0.7211	A	0.9563
87.08	114.8	0.1739	A	0.9563
78.34	127.6	0.0798	A	0.9563
70.18	142.5	0.0096	A	0.9563
66.89	149.5	0.0699	A	0.9563
49.92	200.3	0.2619	A	0.9563
45.16	221.4	0.192	A	0.9563
30.75	325.2	0.006	A	0.9563
24.98	400.3	0.0692	A	0.9563
12.95	772.2	0.0094	A	0.9563
10.22	978.2	0.0146	A	0.9563
6.974	1434	0.005	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