NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1673	5.978	0.565	B₂	0.9523
1673	5.979	1.05	A₁	0.9523
1608	6.218	12.2	B₂	0.9523
1519	6.582	128	A₁	0.9523
1511	6.617	26.3	B₂	0.9523
1508	6.63	34.2	A₁	0.9523
1499	6.672	62.1	B₂	0.9523
1485	6.735	28.1	A₁	0.9523
1444	6.927	22.8	B₂	0.9523
1425	7.019	39.6	B₂	0.9523
1399	7.149	39.7	A₁	0.9523
1364	7.33	2.13	B₂	0.9523
1364	7.33	12.8	A₁	0.9523
1352	7.394	0.119	A₁	0.9523
1351	7.4	7	B₂	0.9523
1331	7.515	2.9	B₂	0.9523
1320	7.576	8.85	A₁	0.9523
1305	7.662	21.2	A₁	0.9523
1296	7.718	3.72	A₁	0.9523
1258	7.948	78.7	B₂	0.9523
1235	8.098	72.7	A₁	0.9523
1201	8.329	5.07	B₂	0.9523
1191	8.396	3.59	A₁	0.9523
1166	8.576	6.24	B₂	0.9523
1120	8.931	105	B₂	0.9523
1109	9.019	0.392	A₁	0.9523
1087	9.197	16.1	A₁	0.9523
1057	9.461	64.5	B₂	0.9563
1009	9.915	57.7	B₂	0.9563
991.3	10.09	21.1	A₁	0.9563
969	10.32	4.29	A₁	0.9563
938.9	10.65	0.221	B₂	0.9563
878.2	11.39	1.56	B₂	0.9563
847.4	11.8	0.248	A₁	0.9563
780.2	12.82	2.61	B₂	0.9563
770.4	12.98	0.0755	B₁	0.9563
755.3	13.24	2.54	A₁	0.9563
743.3	13.45	1.86	A₁	0.9563
730.1	13.7	0.47	B₁	0.9563
724.9	13.8	0	A₂	0.9563
684.1	14.62	2.85	A₁	0.9563
663.8	15.06	2.26	B₂	0.9563
658.6	15.18	0.0119	B₁	0.9563
655	15.27	1.43	A₁	0.9563
654.9	15.27	0	A₂	0.9563
618.9	16.16	0.794	B₁	0.9563
614	16.29	0.972	A₁	0.9563
613.6	16.3	22.6	B₂	0.9563
594.4	16.82	0	A₂	0.9563
577.6	17.31	0	A₂	0.9563
573.9	17.42	0.285	B₁	0.9563
566.3	17.66	1.92	A₁	0.9563
553.7	18.06	34.7	B₂	0.9563
550.7	18.16	44.3	A₁	0.9563
547.5	18.27	0.174	B₂	0.9563
492.1	20.32	0.0194	B₁	0.9563
482.2	20.74	0	A₂	0.9563
480.9	20.79	7.72	A₁	0.9563
477.5	20.94	7.73	B₂	0.9563
474	21.1	66.2	B₂	0.9563
449.7	22.24	0.001	A₁	0.9563
417.1	23.97	3.55	B₁	0.9563
409.5	24.42	44.7	B₂	0.9563
402.9	24.82	0	A₂	0.9563
402.2	24.86	2.73	B₁	0.9563
384.3	26.02	0	A₂	0.9563
378.4	26.43	0.855	B₁	0.9563
341.8	29.26	2.52	B₂	0.9563
341.6	29.27	0	A₂	0.9563
340.1	29.4	3.66	A₁	0.9563
328.4	30.45	1.92	A₁	0.9563
305.1	32.77	0.427	B₁	0.9563
289.8	34.5	0.0027	B₁	0.9563
247.2	40.45	0.0242	B₂	0.9563
245.7	40.71	0	A₂	0.9563
207.7	48.15	0.306	B₁	0.9563
207.1	48.28	0.0284	B₂	0.9563
160	62.51	1.07	B₁	0.9563
146.8	68.11	0	A₂	0.9563
122.7	81.5	0.0237	A₁	0.9563
113.3	88.25	0	A₂	0.9563
71.1	140.6	0.223	B₁	0.9563
59.48	168.1	0.198	B₁	0.9563
49.74	201.1	0	A₂	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