NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.237	30.4	A'	0.9597
3079	3.248	65.8	A'	0.9597
3078	3.249	6.39	A'	0.9597
3077	3.25	41.2	A'	0.9597
3069	3.258	19.1	A'	0.9597
3067	3.261	59.2	A'	0.9597
3067	3.261	27	A'	0.9597
3067	3.261	29.6	A'	0.9597
3063	3.265	7.8	A'	0.9597
3060	3.268	8.86	A'	0.9597
3054	3.275	4.38	A'	0.9597
3051	3.278	3.42	A'	0.9597
3050	3.279	8.59	A'	0.9597
3049	3.279	7.44	A'	0.9597
3048	3.281	2.95	A'	0.9597
3048	3.281	13.4	A'	0.9597
3045	3.284	16.4	A'	0.9597
3045	3.284	2.9	A'	0.9597
3045	3.284	5.37	A'	0.9597
3044	3.285	1.97	A'	0.9597
1636	6.112	3.68	A'	0.9691
1631	6.132	1.39	A'	0.9691
1626	6.149	0.759	A'	0.9691
1622	6.165	1.05	A'	0.9691
1615	6.191	0.207	A'	0.9691
1602	6.241	1.81	A'	0.9691
1593	6.279	0.114	A'	0.9691
1575	6.348	0.14	A'	0.9691
1559	6.413	1.1	A'	0.9691
1554	6.435	0.511	A'	0.9691
1541	6.488	4.41	A'	0.9691
1532	6.527	8.31	A'	0.9691
1499	6.671	14.7	A'	0.9691
1488	6.719	28.3	A'	0.9691
1469	6.807	1.95	A'	0.9691
1459	6.856	10.6	A'	0.9691
1446	6.915	4.49	A'	0.9691
1434	6.976	0.309	A'	0.9691
1430	6.994	1.46	A'	0.9691
1421	7.036	3.2	A'	0.9691
1418	7.054	1.57	A'	0.9691
1400	7.142	3.88	A'	0.9691
1394	7.174	1.3	A'	0.9691
1388	7.202	0.0498	A'	0.9691
1378	7.258	2.55	A'	0.9691
1362	7.341	3.97	A'	0.9691
1344	7.439	3.74	A'	0.9691
1340	7.461	5.03	A'	0.9691
1330	7.516	6.33	A'	0.9691
1302	7.679	0.259	A'	0.9691
1291	7.748	6.39	A'	0.9691
1288	7.761	1.57	A'	0.9691
1284	7.788	0.0882	A'	0.9691
1273	7.858	1.62	A'	0.9691
1272	7.863	6.41	A'	0.9691
1256	7.963	2.51	A'	0.9691
1250	7.997	0.598	A'	0.9691
1234	8.103	4.96	A'	0.9691
1225	8.166	2.3	A'	0.9691
1210	8.264	0.009	A'	0.9691
1202	8.319	0.262	A'	0.9691
1195	8.366	0.519	A'	0.9691
1184	8.448	0.331	A'	0.9691
1182	8.462	0.689	A'	0.9691
1170	8.55	4.7	A'	0.9691
1164	8.591	0.329	A'	0.9691
1160	8.622	0.0558	A'	0.9691
1147	8.719	0.102	A'	0.9691
1141	8.765	1.31	A'	0.9691
1122	8.912	4.3	A'	0.9691
1115	8.965	2.35	A'	0.9691
1098	9.11	0.365	A'	0.9691
1052	9.508	3.68	A'	0.9794
1015	9.85	2.59	A'	0.9794
992.3	10.08	0.0376	A'	0.9794
969.3	10.32	0.0002	A"	0.9794
965.2	10.36	0.0006	A"	0.9794
964	10.37	6.79	A'	0.9794
961.3	10.4	0.0018	A"	0.9794
953.9	10.48	0.0306	A"	0.9794
940.2	10.64	4.23	A"	0.9794
924.7	10.81	6.84	A"	0.9794
909.6	10.99	2.35	A'	0.9794
904.1	11.06	0.0249	A"	0.9794
897.9	11.14	46.9	A"	0.9794
895.3	11.17	74.1	A"	0.9794
886.3	11.28	0.125	A"	0.9794
876.5	11.41	8.93	A'	0.9794
872.9	11.46	0.0416	A"	0.9794
865.4	11.56	2.62	A"	0.9794
858.2	11.65	0.143	A"	0.9794
849.7	11.77	8.31	A'	0.9794
847.5	11.8	3.73	A"	0.9794
847.2	11.8	4.92	A'	0.9794
837.4	11.94	0.305	A"	0.9794
833.4	12	0.0569	A"	0.9794
821.4	12.17	1.45	A'	0.9794
804.7	12.43	30.3	A"	0.9794
791.5	12.63	2.73	A"	0.9794
783.4	12.77	0.837	A'	0.9794
778.4	12.85	2.98	A"	0.9794
768.9	13.01	0.759	A"	0.9794
763.8	13.09	0.158	A'	0.9794
760.2	13.16	0.0178	A"	0.9794
756.2	13.22	3.15	A'	0.9794
744.6	13.43	23.3	A"	0.9794
741.8	13.48	12.4	A"	0.9794
741.4	13.49	17.8	A"	0.9794
734.8	13.61	0.284	A'	0.9794
724.7	13.8	0.684	A"	0.9794
714.3	14	2.23	A'	0.9794
705.3	14.18	1.31	A'	0.9794
680.4	14.7	4.89	A"	0.9794
638.7	15.66	2.66	A'	0.9794
631.1	15.85	1.7	A"	0.9794
629.5	15.88	0.257	A'	0.9794
619.1	16.15	3.33	A'	0.9794
601.4	16.63	0.442	A'	0.9794
581.9	17.19	9.58	A'	0.9794
556.3	17.98	2.1	A"	0.9794
542.9	18.42	0.875	A"	0.9794
536	18.66	0.0676	A"	0.9794
528.7	18.92	0.0001	A"	0.9794
526.4	19	3.28	A'	0.9794
520.4	19.22	0.496	A'	0.9794
499.3	20.03	1.19	A'	0.9794
476.7	20.98	0.647	A'	0.9794
474.5	21.07	0.515	A"	0.9794
471.6	21.21	11.4	A"	0.9794
457.8	21.84	0.273	A"	0.9794
457.4	21.86	0.763	A'	0.9794
433.1	23.09	2.8	A'	0.9794
428.4	23.34	2.48	A"	0.9794
402.8	24.83	1.35	A"	0.9794
393.3	25.43	0.0621	A"	0.9794
380	26.32	0.57	A'	0.9794
356.9	28.02	0.467	A"	0.9794
330	30.31	2.85	A'	0.9794
322.6	31	2.06	A"	0.9794
296.6	33.72	0.234	A"	0.9794
288.6	34.65	1.03	A'	0.9794
273.7	36.54	0.212	A"	0.9794
257.8	38.79	0.0197	A'	0.9794
216	46.3	0.0986	A"	0.9794
212.6	47.03	0.754	A"	0.9794
171.3	58.37	0.484	A'	0.9794
167.5	59.71	0.18	A"	0.9794
151.7	65.91	0.0322	A"	0.9794
123.4	81.04	0.118	A'	0.9794
109.7	91.2	0.127	A"	0.9794
98.04	102	0.33	A"	0.9794
65.75	152.1	0.177	A"	0.9794
54.88	182.2	0.0419	A'	0.9794
50.13	199.5	0.0118	A"	0.9794
31.36	318.9	0.037	A"	0.9794
18.56	538.9	0.0754	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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