NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	37.4	A₁	0.9595
3101	3.225	45.2	B₂	0.9595
3089	3.237	0.301	A₁	0.9595
3087	3.24	34.9	B₂	0.9595
3078	3.249	25.6	A₁	0.9595
3077	3.25	46.3	B₂	0.9595
3063	3.265	42.5	A₁	0.9595
3062	3.265	2.91	B₂	0.9595
3060	3.268	4.01	A₁	0.9595
3054	3.274	28.6	A₁	0.9595
3052	3.277	0.406	B₂	0.9595
3050	3.279	0.0662	A₁	0.9595
3048	3.281	0.0143	B₂	0.9595
1577	6.342	2.68	A₁	0.9523
1575	6.349	0.0548	B₂	0.9523
1560	6.409	10	A₁	0.9523
1543	6.479	0.375	B₂	0.9523
1528	6.545	2.69	A₁	0.9523
1519	6.582	2.87	B₂	0.9523
1494	6.693	0.14	A₁	0.9523
1494	6.696	1.25	B₂	0.9523
1470	6.802	6.19	A₁	0.9523
1447	6.912	28.9	B₂	0.9523
1438	6.955	1.94	B₂	0.9523
1413	7.076	2.37	A₁	0.9523
1413	7.076	3.19	B₂	0.9523
1381	7.242	0.206	A₁	0.9523
1369	7.306	4.21	A₁	0.9523
1323	7.558	1.53	A₁	0.9523
1320	7.578	0.281	B₂	0.9523
1303	7.672	0.175	B₂	0.9523
1293	7.733	0.896	B₂	0.9523
1271	7.869	0.401	A₁	0.9523
1266	7.899	0.675	B₂	0.9523
1250	8.001	7.58	A₁	0.9523
1223	8.179	1.17	B₂	0.9523
1208	8.28	0.242	B₂	0.9523
1207	8.284	1.91	A₁	0.9523
1179	8.48	0.701	B₂	0.9523
1172	8.534	0.634	B₂	0.9523
1170	8.545	0.547	A₁	0.9523
1140	8.77	0.0599	B₂	0.9523
1135	8.811	0.814	A₁	0.9523
1115	8.97	2.8	A₁	0.9523
1071	9.339	0.408	A₁	0.9523
1068	9.361	0.108	B₂	0.9523
1035	9.664	0.0235	A₁	0.9563
1029	9.722	5.89	B₂	0.9563
995.8	10.04	0.133	A₁	0.9563
979.7	10.21	0.0138	B₁	0.9563
979	10.21	0	A₂	0.9563
967.9	10.33	1.01	B₁	0.9563
937.8	10.66	0	A₂	0.9563
936.4	10.68	4.09	B₁	0.9563
890.1	11.24	0.0041	A₁	0.9563
883.3	11.32	0	A₂	0.9563
875.9	11.42	28.9	B₁	0.9563
861.2	11.61	0	A₂	0.9563
860.4	11.62	0.951	B₂	0.9563
839.2	11.92	21.1	B₁	0.9563
815.6	12.26	0.573	B₁	0.9563
802.7	12.46	0	A₂	0.9563
795.8	12.57	0.734	B₂	0.9563
785.2	12.74	0.611	A₁	0.9563
755.8	13.23	0	A₂	0.9563
752.1	13.3	112	B₁	0.9563
735.2	13.6	17.7	B₁	0.9563
730.3	13.69	0	A₂	0.9563
726.6	13.76	15.8	B₁	0.9563
711.5	14.05	0.598	B₂	0.9563
663	15.08	0.34	A₁	0.9563
630.3	15.87	0.0018	A₁	0.9563
622.8	16.06	5.8	B₂	0.9563
610.7	16.37	0.001	B₁	0.9563
609.7	16.4	0	A₂	0.9563
538.1	18.59	7.81	B₂	0.9563
529.5	18.89	0	B₁	0.9563
527.9	18.94	0.0509	A₁	0.9563
511.2	19.56	0	A₂	0.9563
504	19.84	1.17	B₂	0.9563
484	20.66	6.87	B₁	0.9563
460.7	21.71	0.356	A₁	0.9563
436	22.94	2.29	B₁	0.9563
435.6	22.96	0	A₂	0.9563
374.2	26.72	0.0778	B₂	0.9563
331.4	30.17	0	A₂	0.9563
307.1	32.56	0.0023	A₁	0.9563
287.4	34.79	0.0523	B₁	0.9563
286.9	34.86	0.0174	B₂	0.9563
233.1	42.89	2.53	B₁	0.9563
213.6	46.82	0	A₂	0.9563
184.3	54.26	0.379	A₁	0.9563
119.8	83.47	0	A₂	0.9563
103.3	96.77	1.18	B₁	0.9563
76.61	130.5	0	A₂	0.9563
42.67	234.3	0.154	B₁	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