NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3093	3.233	27.2	A'	0.9595
3083	3.243	76.1	A'	0.9595
3080	3.247	32.6	A'	0.9595
3079	3.248	19.8	A'	0.9595
3070	3.257	41.8	A'	0.9595
3069	3.258	72.5	A'	0.9595
3069	3.259	20.1	A'	0.9595
3068	3.259	33.8	A'	0.9595
3063	3.265	11.7	A'	0.9595
3061	3.267	5.63	A'	0.9595
3053	3.275	4.45	A'	0.9595
3051	3.278	3.82	A'	0.9595
3050	3.279	14.3	A'	0.9595
3049	3.279	35.1	A'	0.9595
3049	3.28	4.28	A'	0.9595
3048	3.281	6.33	A'	0.9595
3046	3.283	6.56	A'	0.9595
3045	3.284	7.7	A'	0.9595
3045	3.284	1.64	A'	0.9595
3044	3.285	1.24	A'	0.9595
1612	6.203	3.4	A'	0.9523
1608	6.219	1.43	A'	0.9523
1604	6.236	1.39	A'	0.9523
1600	6.252	3.1	A'	0.9523
1590	6.288	0.172	A'	0.9523
1579	6.334	2.12	A'	0.9523
1572	6.363	0.555	A'	0.9523
1555	6.429	0.0171	A'	0.9523
1533	6.524	1	A'	0.9523
1527	6.547	0.804	A'	0.9523
1519	6.582	4.6	A'	0.9523
1511	6.616	6.89	A'	0.9523
1484	6.738	24	A'	0.9523
1465	6.828	14.7	A'	0.9523
1457	6.863	6.41	A'	0.9523
1453	6.88	20.2	A'	0.9523
1437	6.957	5.06	A'	0.9523
1426	7.012	1.1	A'	0.9523
1414	7.071	1.15	A'	0.9523
1412	7.082	1.03	A'	0.9523
1401	7.139	0.523	A'	0.9523
1386	7.218	1.62	A'	0.9523
1377	7.263	1.6	A'	0.9523
1374	7.277	0.0401	A'	0.9523
1371	7.294	0.98	A'	0.9523
1346	7.428	0.593	A'	0.9523
1336	7.485	8.28	A'	0.9523
1329	7.526	4.99	A'	0.9523
1317	7.593	0.91	A'	0.9523
1300	7.693	2.33	A'	0.9523
1294	7.725	0.0951	A'	0.9523
1290	7.754	2.39	A'	0.9523
1282	7.801	2.33	A'	0.9523
1276	7.837	1.06	A'	0.9523
1272	7.86	4.97	A'	0.9523
1265	7.905	2.27	A'	0.9523
1245	8.03	4.21	A'	0.9523
1240	8.062	5.52	A'	0.9523
1223	8.175	1.82	A'	0.9523
1206	8.291	1.33	A'	0.9523
1198	8.35	0.149	A'	0.9523
1194	8.375	0.698	A'	0.9523
1186	8.434	0.142	A'	0.9523
1184	8.443	0.907	A'	0.9523
1177	8.499	6.28	A'	0.9523
1169	8.554	1.65	A'	0.9523
1168	8.564	0.276	A'	0.9523
1151	8.69	1.63	A'	0.9523
1146	8.729	0.727	A'	0.9523
1118	8.944	2.47	A'	0.9523
1110	9.007	2.8	A'	0.9523
1096	9.121	0.91	A'	0.9523
1037	9.643	2.93	A'	0.9563
999.3	10.01	2.11	A'	0.9563
987.3	10.13	0.0002	A"	0.9563
985.3	10.15	0.0006	A"	0.9563
983	10.17	2.32	A'	0.9563
977.2	10.23	0.0001	A"	0.9563
973.1	10.28	0.0603	A"	0.9563
965.8	10.35	2.07	A'	0.9563
956.7	10.45	5.94	A"	0.9563
941.7	10.62	6.32	A"	0.9563
918	10.89	1.58	A'	0.9563
913.8	10.94	29.1	A"	0.9563
910.4	10.98	45.4	A"	0.9563
906.8	11.03	73.2	A"	0.9563
899.5	11.12	0.304	A"	0.9563
878.4	11.38	2.01	A'	0.9563
878.3	11.39	0.772	A"	0.9563
872.8	11.46	1.46	A"	0.9563
866.9	11.54	0.826	A"	0.9563
852.3	11.73	1.35	A"	0.9563
847.9	11.79	9.77	A'	0.9563
845.7	11.82	0.0064	A"	0.9563
837.6	11.94	0.155	A"	0.9563
834.3	11.99	5.94	A'	0.9563
810.2	12.34	0.311	A'	0.9563
805.3	12.42	45.6	A"	0.9563
788.6	12.68	3.75	A"	0.9563
781.6	12.79	2.49	A'	0.9563
775.4	12.9	3.74	A"	0.9563
761.9	13.13	0.0429	A"	0.9563
758.7	13.18	0.0186	A"	0.9563
757.3	13.21	1.41	A'	0.9563
747.6	13.38	0.759	A'	0.9563
743.4	13.45	31.2	A"	0.9563
739.6	13.52	0.206	A"	0.9563
739.4	13.52	37.4	A"	0.9563
733.8	13.63	1.57	A'	0.9563
725.7	13.78	2.34	A'	0.9563
720.7	13.88	0.156	A"	0.9563
697.7	14.33	2.94	A'	0.9563
678.9	14.73	0.966	A"	0.9563
645.1	15.5	0.547	A'	0.9563
639.7	15.63	2.28	A'	0.9563
634.5	15.76	1.31	A'	0.9563
625.9	15.98	4.43	A"	0.9563
600.9	16.64	2.16	A'	0.9563
565.1	17.7	2.37	A'	0.9563
550.3	18.17	4.5	A"	0.9563
546.3	18.31	0.902	A"	0.9563
534	18.73	1.08	A"	0.9563
533.9	18.73	3.69	A'	0.9563
526.1	19.01	0.139	A"	0.9563
525.2	19.04	0.749	A'	0.9563
499.3	20.03	0.187	A'	0.9563
487.3	20.52	1.77	A'	0.9563
470.6	21.25	1.3	A"	0.9563
465.9	21.46	16.6	A"	0.9563
452.9	22.08	2.35	A'	0.9563
452.4	22.1	0.59	A"	0.9563
444.5	22.5	0.346	A'	0.9563
422.7	23.66	1.32	A"	0.9563
409	24.45	0.0033	A"	0.9563
391.3	25.55	1.74	A"	0.9563
385	25.97	0.971	A'	0.9563
345.8	28.92	1.4	A"	0.9563
328.5	30.44	0.452	A"	0.9563
319.9	31.26	2.86	A'	0.9563
310.8	32.17	0.391	A'	0.9563
288.8	34.63	0.285	A"	0.9563
276	36.23	2.14	A"	0.9563
224	44.64	0.218	A'	0.9563
217.4	46	0.454	A"	0.9563
207.5	48.19	0.584	A"	0.9563
189.3	52.84	0.94	A'	0.9563
167.3	59.78	0.188	A"	0.9563
150.3	66.54	0.0936	A"	0.9563
127.8	78.27	0.0937	A'	0.9563
112.9	88.54	0.0362	A"	0.9563
93.19	107.3	0.0053	A"	0.9563
64.37	155.4	0.522	A"	0.9563
52.25	191.4	0.0056	A"	0.9563
50.32	198.7	0.0305	A'	0.9563
28.31	353.2	0.159	A"	0.9563
23.72	421.5	0.0157	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