NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	53.6	A'	0.9595
3105	3.221	23.7	A'	0.9595
3105	3.221	35.8	A'	0.9595
3093	3.233	0.003	A'	0.9595
3084	3.243	64.6	A'	0.9595
3083	3.244	3.55	A'	0.9595
3081	3.246	0.477	A'	0.9595
3079	3.248	11.4	A'	0.9595
3074	3.253	39.2	A'	0.9595
3072	3.255	47.9	A'	0.9595
3069	3.258	62.1	A'	0.9595
3068	3.259	25.2	A'	0.9595
3063	3.265	6.49	A'	0.9595
3059	3.269	0.722	A'	0.9595
3058	3.27	0.856	A'	0.9595
3053	3.275	3.48	A'	0.9595
3049	3.28	2.95	A'	0.9595
3048	3.28	6.99	A'	0.9595
3046	3.283	18.5	A'	0.9595
3044	3.285	3.18	A'	0.9595
1609	6.215	2.49	A'	0.9523
1607	6.225	0.512	A'	0.9523
1593	6.277	0.0654	A'	0.9523
1588	6.297	0.318	A'	0.9523
1584	6.315	0.512	A'	0.9523
1579	6.335	0.957	A'	0.9523
1566	6.384	1.36	A'	0.9523
1554	6.434	0.159	A'	0.9523
1543	6.48	0.0756	A'	0.9523
1538	6.504	0.971	A'	0.9523
1528	6.543	0.631	A'	0.9523
1492	6.704	42.3	A'	0.9523
1484	6.739	9.34	A'	0.9523
1480	6.755	21.4	A'	0.9523
1465	6.827	2.51	A'	0.9523
1446	6.917	17.5	A'	0.9523
1443	6.93	8.82	A'	0.9523
1437	6.96	13.2	A'	0.9523
1425	7.017	8.28	A'	0.9523
1418	7.05	1.38	A'	0.9523
1405	7.117	2.26	A'	0.9523
1389	7.201	3.12	A'	0.9523
1376	7.269	1.52	A'	0.9523
1367	7.313	1.71	A'	0.9523
1349	7.412	4.86	A'	0.9523
1338	7.472	4.62	A'	0.9523
1325	7.547	0.848	A'	0.9523
1319	7.582	1.68	A'	0.9523
1312	7.625	0.552	A'	0.9523
1302	7.679	0.881	A'	0.9523
1298	7.702	2.58	A'	0.9523
1294	7.726	0.0465	A'	0.9523
1281	7.805	3.54	A'	0.9523
1273	7.857	1.72	A'	0.9523
1263	7.92	1.62	A'	0.9523
1248	8.013	6.08	A'	0.9523
1240	8.065	0.573	A'	0.9523
1236	8.093	1.71	A'	0.9523
1229	8.137	2.94	A'	0.9523
1213	8.244	1.26	A'	0.9523
1205	8.296	2.98	A'	0.9523
1190	8.404	0.366	A'	0.9523
1187	8.426	0.134	A'	0.9523
1181	8.468	7.86	A'	0.9523
1178	8.489	0.654	A'	0.9523
1173	8.525	1.67	A'	0.9523
1162	8.602	0.571	A'	0.9523
1139	8.779	3.44	A'	0.9523
1128	8.863	0.271	A'	0.9523
1098	9.107	0.0221	A'	0.9523
1091	9.163	0.142	A'	0.9523
1060	9.433	1.33	A'	0.9563
1053	9.5	3.89	A'	0.9563
1019	9.81	2.73	A'	0.9563
1009	9.91	2.17	A'	0.9563
1002	9.976	1.15	A'	0.9563
987.1	10.13	0.0035	A"	0.9563
982.5	10.18	0.0217	A"	0.9563
978.5	10.22	0	A"	0.9563
976.6	10.24	0.0016	A"	0.9563
976.4	10.24	1.15	A'	0.9563
953.5	10.49	5.8	A"	0.9563
943.7	10.6	1.76	A'	0.9563
940	10.64	4.43	A"	0.9563
931.2	10.74	0.006	A"	0.9563
907.4	11.02	25.2	A"	0.9563
903.3	11.07	0.932	A'	0.9563
901.3	11.1	44.7	A"	0.9563
900.1	11.11	22.4	A"	0.9563
880.6	11.36	22.4	A"	0.9563
866.5	11.54	0.0935	A"	0.9563
859.4	11.64	0.0376	A"	0.9563
854.8	11.7	0.232	A"	0.9563
850.3	11.76	8.98	A'	0.9563
846	11.82	0.125	A"	0.9563
840.9	11.89	0.0701	A"	0.9563
832.2	12.02	1.48	A'	0.9563
793.2	12.61	0.909	A"	0.9563
780.9	12.81	0.32	A'	0.9563
770.2	12.98	0.0126	A"	0.9563
767.7	13.03	1.33	A'	0.9563
766.1	13.05	0.199	A"	0.9563
759.8	13.16	0.0039	A"	0.9563
755.5	13.24	0.0944	A"	0.9563
754.6	13.25	89.8	A"	0.9563
749.7	13.34	0.43	A'	0.9563
742.3	13.47	47.8	A"	0.9563
726.5	13.77	0.327	A"	0.9563
723.1	13.83	1.28	A'	0.9563
715.2	13.98	23.1	A"	0.9563
699.2	14.3	5.14	A'	0.9563
678.5	14.74	0.891	A"	0.9563
662.4	15.1	1.25	A'	0.9563
652.8	15.32	0.241	A'	0.9563
635.6	15.73	0.347	A'	0.9563
635	15.75	2.74	A"	0.9563
630.2	15.87	7.1	A'	0.9563
626.5	15.96	1.79	A'	0.9563
574.6	17.4	0.582	A'	0.9563
568.9	17.58	1.76	A'	0.9563
555.9	17.99	0.0539	A"	0.9563
552.8	18.09	0.714	A"	0.9563
545.5	18.33	1.6	A'	0.9563
543.1	18.41	1.48	A"	0.9563
534	18.73	1.53	A"	0.9563
491.1	20.36	3.92	A'	0.9563
470.6	21.25	14.3	A"	0.9563
461.2	21.68	0.352	A'	0.9563
457.3	21.87	0.0017	A"	0.9563
451.1	22.17	2.13	A"	0.9563
431.8	23.16	0.383	A'	0.9563
420.8	23.77	0.524	A"	0.9563
411.2	24.32	0	A"	0.9563
402.5	24.84	0.357	A'	0.9563
401.6	24.9	0.688	A"	0.9563
376.9	26.53	0.783	A'	0.9563
359.1	27.85	0.953	A"	0.9563
347.9	28.74	3.02	A'	0.9563
315.3	31.72	0.271	A"	0.9563
276.6	36.16	0.163	A'	0.9563
273.9	36.51	0.0212	A"	0.9563
262.7	38.06	0.679	A"	0.9563
259.8	38.5	0.394	A'	0.9563
230.5	43.39	0.0023	A"	0.9563
201.3	49.67	0.479	A"	0.9563
193.6	51.66	0.181	A'	0.9563
137.7	72.6	0.0195	A"	0.9563
135.6	73.75	0.0429	A'	0.9563
125.7	79.56	1.12	A"	0.9563
89.32	112	0.234	A"	0.9563
73.54	136	0.124	A"	0.9563
61.44	162.8	0.0507	A'	0.9563
55.55	180	0.0702	A"	0.9563
44.18	226.4	0.163	A"	0.9563
27.55	362.9	0.0847	A"	0.9563
14.37	696.1	0.0105	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