NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	72.32	A₁	0.9595
3102	3.224	165.4	A₁	0.9595
3100	3.226	127.4	B₂	0.9595
3098	3.228	4.859	A₁	0.9595
3097	3.229	64.83	B₂	0.9595
3095	3.231	23.22	B₂	0.9595
3091	3.235	15.63	A₁	0.9595
3083	3.244	0.116	A₁	0.9595
3081	3.246	4.053	B₂	0.9595
3077	3.25	12.64	B₂	0.9595
3077	3.25	0.1132	A₁	0.9595
3067	3.261	0.0975	A₁	0.9595
3065	3.263	0.4788	B₂	0.9595
3060	3.268	10.15	B₂	0.9595
3054	3.274	25.55	A₁	0.9595
3054	3.275	141.8	B₂	0.9595
3035	3.294	0.1625	B₂	0.9595
3035	3.294	48.8	A₁	0.9595
3033	3.297	88.06	A₁	0.9595
3033	3.297	76	B₂	0.9595
1584	6.313	26.29	B₂	0.9523
1584	6.315	5.078	A₁	0.9523
1578	6.338	2.916	A₁	0.9523
1567	6.38	705	B₂	0.9523
1566	6.385	0.0126	A₁	0.9523
1551	6.449	557.2	B₂	0.9523
1540	6.493	0.1867	A₁	0.9523
1538	6.501	74.32	B₂	0.9523
1530	6.535	296	A₁	0.9523
1518	6.586	25.43	B₂	0.9523
1515	6.602	15.18	A₁	0.9523
1508	6.633	37.84	B₂	0.9523
1502	6.66	5.891	A₁	0.9523
1498	6.676	118.8	B₂	0.9523
1479	6.762	196.3	B₂	0.9523
1470	6.801	6.825	A₁	0.9523
1467	6.816	5.747	B₂	0.9523
1460	6.85	17.79	A₁	0.9523
1451	6.89	14.23	A₁	0.9523
1449	6.903	1.541	B₂	0.9523
1435	6.969	117.5	B₂	0.9523
1425	7.016	9.134	A₁	0.9523
1409	7.096	5.521	B₂	0.9523
1407	7.105	4.82	A₁	0.9523
1384	7.227	0.4919	B₂	0.9523
1376	7.266	8.282	A₁	0.9523
1368	7.307	16.78	B₂	0.9523
1350	7.409	9.365	A₁	0.9523
1347	7.425	92.8	B₂	0.9523
1338	7.474	7.653	A₁	0.9523
1334	7.496	36.45	B₂	0.9523
1324	7.551	181	A₁	0.9523
1315	7.606	1.59	A₁	0.9523
1314	7.61	161.7	B₂	0.9523
1304	7.666	177.3	A₁	0.9523
1295	7.723	0.8706	B₂	0.9523
1293	7.731	68.2	A₁	0.9523
1287	7.769	83.71	B₂	0.9523
1286	7.777	0.5228	A₁	0.9523
1275	7.843	553.8	B₂	0.9523
1258	7.949	1.195	A₁	0.9523
1256	7.963	1.072	B₂	0.9523
1250	7.998	123.8	A₁	0.9523
1241	8.061	50.5	A₁	0.9523
1239	8.072	57.85	A₁	0.9523
1235	8.098	90.74	B₂	0.9523
1222	8.184	621.2	B₂	0.9523
1221	8.19	40.41	A₁	0.9523
1213	8.244	21.9	A₁	0.9523
1213	8.247	27.96	B₂	0.9523
1186	8.434	0.0102	B₂	0.9523
1174	8.521	0.2623	A₁	0.9523
1170	8.544	24.61	B₂	0.9523
1167	8.571	0.0285	A₁	0.9523
1151	8.691	8.824	B₂	0.9523
1126	8.88	11.4	A₁	0.9523
1118	8.948	1.254	A₁	0.9523
1100	9.087	60.45	B₂	0.9523
1095	9.129	14.87	A₁	0.9523
1095	9.136	0.184	B₂	0.9523
1068	9.366	0.0013	B₂	0.9523
1054	9.488	0.5386	A₁	0.9563
1051	9.518	16.67	B₂	0.9563
1043	9.586	7.843	A₁	0.9563
1034	9.669	20.62	A₁	0.9563
1022	9.784	112.2	B₂	0.9563
1005	9.952	0.2975	B₂	0.9563
981.7	10.19	0.7931	A₁	0.9563
981.5	10.19	6.304	B₂	0.9563
954.3	10.48	0.0058	B₁	0.9563
953.9	10.48	0	A₂	0.9563
940.1	10.64	0	A₂	0.9563
937.2	10.67	1.018	B₁	0.9563
926.8	10.79	0.0532	B₁	0.9563
919.8	10.87	0.8341	A₁	0.9563
917.5	10.9	0	A₂	0.9563
910.6	10.98	1.794	B₁	0.9563
909.5	10.99	0	A₂	0.9563
899.7	11.11	0	A₂	0.9563
870	11.49	4.733	B₂	0.9563
854.4	11.7	34.58	A₁	0.9563
840.2	11.9	0	A₂	0.9563
838.2	11.93	1.069	B₁	0.9563
826.5	12.1	0.4138	B₁	0.9563
824.1	12.14	0	A₂	0.9563
820.6	12.19	40.12	B₂	0.9563
809.9	12.35	0	A₂	0.9563
802.8	12.46	0.0034	B₁	0.9563
789.5	12.67	0	A₂	0.9563
785.8	12.73	18.59	B₂	0.9563
784.1	12.75	5.934	B₁	0.9563
769.9	12.99	75.59	B₁	0.9563
768.4	13.01	0.9148	A₁	0.9563
765.2	13.07	0	A₂	0.9563
761.7	13.13	0.0148	A₁	0.9563
751.6	13.3	24.53	B₁	0.9563
747	13.39	0	A₂	0.9563
736.4	13.58	0	A₂	0.9563
736.2	13.58	165.5	B₁	0.9563
724.6	13.8	0	A₂	0.9563
720.7	13.88	0.37	B₂	0.9563
718.5	13.92	4.59	B₁	0.9563
698.2	14.32	3.384	B₁	0.9563
694.3	14.4	0	A₂	0.9563
686.4	14.57	0.2119	A₁	0.9563
686.4	14.57	2.113	B₂	0.9563
660.7	15.14	6.994	B₂	0.9563
640.9	15.6	2.286	A₁	0.9563
639	15.65	0.2935	B₁	0.9563
630.4	15.86	0.1956	A₁	0.9563
624.6	16.01	0	A₂	0.9563
623.3	16.04	13.35	B₂	0.9563
614	16.29	0.5891	B₂	0.9563
608.9	16.42	0	A₂	0.9563
604.6	16.54	0.0627	A₁	0.9563
590.1	16.95	0	A₂	0.9563
580.9	17.21	0.0143	B₁	0.9563
568	17.61	2.519	B₁	0.9563
550.8	18.16	0.0281	B₂	0.9563
549.7	18.19	0.0049	B₁	0.9563
535.4	18.68	0.4914	A₁	0.9563
529.3	18.89	0	A₂	0.9563
526.1	19.01	1.034	B₂	0.9563
501.6	19.94	0	A₂	0.9563
494.8	20.21	0.064	B₁	0.9563
485.9	20.58	5.313	B₂	0.9563
485.1	20.61	0.0075	A₁	0.9563
466.6	21.43	0	A₂	0.9563
459.6	21.76	3.076	B₁	0.9563
446.1	22.42	0	A₂	0.9563
436.6	22.9	0.2308	A₁	0.9563
429.9	23.26	5.458	B₁	0.9563
424.2	23.58	0.2315	A₁	0.9563
409.7	24.41	55.02	B₂	0.9563
393.8	25.4	6.921	B₂	0.9563
364.3	27.45	3.857	B₂	0.9563
353.3	28.31	0	A₂	0.9563
352.6	28.36	6.47	A₁	0.9563
319.4	31.31	0	A₂	0.9563
311.6	32.09	0.0326	B₁	0.9563
297	33.67	0.2216	B₁	0.9563
296.2	33.76	0.0324	B₂	0.9563
285.4	35.03	0.0856	A₁	0.9563
284.1	35.2	0	A₂	0.9563
267.6	37.37	0.0003	B₁	0.9563
236	42.37	0	A₂	0.9563
213.9	46.74	0.4943	B₂	0.9563
210.8	47.45	0.0361	A₁	0.9563
179.2	55.81	0.0211	B₁	0.9563
123.4	81.01	0	A₂	0.9563
123.1	81.21	2.068	B₁	0.9563
121.9	82.06	0	A₂	0.9563
121	82.61	0.9191	A₁	0.9563
106.5	93.88	0.0703	B₁	0.9563
72.74	137.5	0	A₂	0.9563
72.3	138.3	0.0264	B₁	0.9563
38.15	262.1	0	A₂	0.9563
31.36	318.8	0	B₁	0.9563
18.52	540	0.0137	B₁	0.9563
15.44	647.8	0	A₂	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