NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3092	3.234	38.4	A'	0.9595
3084	3.243	75.6	A'	0.9595
3080	3.247	42.4	A'	0.9595
3079	3.248	7.85	A'	0.9595
3070	3.257	32.1	A'	0.9595
3069	3.258	66.3	A'	0.9595
3069	3.259	42.3	A'	0.9595
3068	3.259	24.4	A'	0.9595
3063	3.264	8.32	A'	0.9595
3061	3.267	9.46	A'	0.9595
3053	3.275	3.68	A'	0.9595
3051	3.278	3.21	A'	0.9595
3050	3.279	0.613	A'	0.9595
3049	3.28	9.72	A'	0.9595
3049	3.28	25.8	A'	0.9595
3048	3.281	11.3	A'	0.9595
3047	3.282	10.1	A'	0.9595
3045	3.284	5.45	A'	0.9595
3044	3.285	3.68	A'	0.9595
3044	3.285	0.195	A'	0.9595
1611	6.207	3.07	A'	0.9523
1608	6.219	0.358	A'	0.9523
1601	6.244	2.17	A'	0.9523
1598	6.256	0.532	A'	0.9523
1588	6.297	0.435	A'	0.9523
1577	6.34	0.0977	A'	0.9523
1573	6.357	1.68	A'	0.9523
1551	6.448	0.78	A'	0.9523
1538	6.501	1.21	A'	0.9523
1533	6.524	1.43	A'	0.9523
1516	6.597	0.258	A'	0.9523
1500	6.666	12	A'	0.9523
1480	6.755	24.1	A'	0.9523
1477	6.771	11.7	A'	0.9523
1461	6.843	0.738	A'	0.9523
1450	6.898	14.2	A'	0.9523
1440	6.947	16.4	A'	0.9523
1425	7.019	5.92	A'	0.9523
1417	7.058	1.2	A'	0.9523
1407	7.105	0.0635	A'	0.9523
1405	7.12	1.11	A'	0.9523
1390	7.193	0.053	A'	0.9523
1376	7.27	0.642	A'	0.9523
1370	7.297	0.233	A'	0.9523
1366	7.32	1.15	A'	0.9523
1348	7.42	3.95	A'	0.9523
1329	7.527	5.41	A'	0.9523
1320	7.577	2.26	A'	0.9523
1318	7.59	3.5	A'	0.9523
1302	7.682	1.49	A'	0.9523
1298	7.705	2.4	A'	0.9523
1291	7.743	1.34	A'	0.9523
1287	7.772	5.77	A'	0.9523
1276	7.838	6.3	A'	0.9523
1262	7.923	0.152	A'	0.9523
1254	7.971	6.45	A'	0.9523
1246	8.025	1.06	A'	0.9523
1236	8.09	0.0429	A'	0.9523
1228	8.144	3.93	A'	0.9523
1211	8.258	1.52	A'	0.9523
1200	8.334	0.0229	A'	0.9523
1194	8.375	0.385	A'	0.9523
1188	8.414	0.153	A'	0.9523
1181	8.467	0.418	A'	0.9523
1176	8.5	5.99	A'	0.9523
1174	8.515	1.72	A'	0.9523
1165	8.581	0.577	A'	0.9523
1149	8.703	1.69	A'	0.9523
1144	8.742	0.187	A'	0.9523
1138	8.791	3.75	A'	0.9523
1101	9.084	0.704	A'	0.9523
1090	9.174	1.35	A'	0.9523
1038	9.632	2.9	A'	0.9563
1010	9.901	2.22	A'	0.9563
987	10.13	0.0027	A"	0.9563
985	10.15	0.0001	A"	0.9563
980.6	10.2	0.931	A'	0.9563
976.9	10.24	0.0006	A"	0.9563
973.4	10.27	0.0644	A"	0.9563
968.1	10.33	2.6	A'	0.9563
953.1	10.49	6.21	A"	0.9563
941.2	10.63	7.18	A"	0.9563
914.9	10.93	0.0136	A"	0.9563
913.6	10.95	114	A"	0.9563
903.8	11.06	0.817	A'	0.9563
902.4	11.08	2.8	A"	0.9563
888.8	11.25	0.959	A"	0.9563
885.1	11.3	16.4	A"	0.9563
876.1	11.41	20.9	A"	0.9563
874.3	11.44	2.47	A'	0.9563
868	11.52	0.291	A"	0.9563
855.2	11.69	0.0152	A"	0.9563
850.6	11.76	0.0059	A'	0.9563
847.9	11.79	13.6	A'	0.9563
846.2	11.82	0.0052	A"	0.9563
831.4	12.03	10.4	A"	0.9563
814.8	12.27	5.76	A'	0.9563
801.5	12.48	24.9	A"	0.9563
790.7	12.65	5.67	A"	0.9563
778.3	12.85	2.49	A'	0.9563
773.6	12.93	3.13	A"	0.9563
764	13.09	1.4	A"	0.9563
761.7	13.13	0.652	A'	0.9563
757.1	13.21	0.0519	A'	0.9563
756	13.23	0.58	A"	0.9563
745.9	13.41	0.216	A"	0.9563
743	13.46	42.2	A"	0.9563
742.5	13.47	27.6	A"	0.9563
727.2	13.75	1.37	A'	0.9563
716	13.97	2.91	A"	0.9563
710.2	14.08	3.98	A'	0.9563
686.1	14.58	0.283	A'	0.9563
672.2	14.88	0.571	A"	0.9563
653.6	15.3	1.7	A'	0.9563
641.3	15.59	0.744	A'	0.9563
635.3	15.74	4.14	A"	0.9563
632.2	15.82	1.33	A'	0.9563
611.1	16.36	10.1	A'	0.9563
560.6	17.84	0.258	A'	0.9563
551.2	18.14	2.38	A"	0.9563
547.6	18.26	1.99	A'	0.9563
544	18.38	2.37	A"	0.9563
534.8	18.7	0.996	A"	0.9563
529.1	18.9	0.527	A'	0.9563
526.1	19.01	0.295	A"	0.9563
500.6	19.98	0.0049	A'	0.9563
483	20.7	0.0748	A'	0.9563
472.1	21.18	12.9	A"	0.9563
459.4	21.77	5.04	A"	0.9563
454.5	22	0.363	A"	0.9563
445.8	22.43	2.54	A'	0.9563
423.5	23.61	2.69	A"	0.9563
419.9	23.81	1.35	A'	0.9563
406.3	24.61	2.23	A"	0.9563
394.4	25.35	0.256	A'	0.9563
388.3	25.75	0.462	A"	0.9563
361.7	27.65	0.0406	A"	0.9563
348.5	28.69	3.13	A'	0.9563
325.6	30.71	0.0144	A"	0.9563
293.7	34.05	1.62	A'	0.9563
284.2	35.18	0.125	A"	0.9563
263	38.03	1.57	A"	0.9563
229.5	43.58	1.01	A"	0.9563
222	45.04	0.0895	A'	0.9563
211.2	47.36	0.416	A"	0.9563
197.4	50.65	0.0795	A'	0.9563
167	59.89	0.0509	A"	0.9563
147.7	67.7	0.0852	A"	0.9563
112.8	88.68	1	A"	0.9563
111.7	89.52	0.0945	A'	0.9563
89.65	111.5	0.0629	A"	0.9563
64.74	154.5	0.0348	A"	0.9563
57.87	172.8	0.0885	A'	0.9563
53.39	187.3	0	A"	0.9563
31.08	321.8	0.0449	A"	0.9563
17.81	561.6	0.0883	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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