NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	37.38	A₁	0.9595
3101	3.225	45.19	B₂	0.9595
3089	3.237	0.3014	A₁	0.9595
3087	3.24	34.91	B₂	0.9595
3078	3.249	25.56	A₁	0.9595
3077	3.25	46.28	B₂	0.9595
3063	3.265	42.55	A₁	0.9595
3062	3.265	2.911	B₂	0.9595
3060	3.268	4.009	A₁	0.9595
3054	3.274	28.59	A₁	0.9595
3052	3.277	0.4065	B₂	0.9595
3050	3.279	0.0662	A₁	0.9595
3048	3.281	0.0143	B₂	0.9595
1577	6.342	2.681	A₁	0.9523
1575	6.349	0.0548	B₂	0.9523
1560	6.409	10.02	A₁	0.9523
1543	6.479	0.3748	B₂	0.9523
1528	6.545	2.692	A₁	0.9523
1519	6.582	2.873	B₂	0.9523
1494	6.693	0.14	A₁	0.9523
1494	6.696	1.255	B₂	0.9523
1470	6.802	6.193	A₁	0.9523
1447	6.912	28.86	B₂	0.9523
1438	6.955	1.937	B₂	0.9523
1413	7.076	2.368	A₁	0.9523
1413	7.076	3.193	B₂	0.9523
1381	7.242	0.206	A₁	0.9523
1369	7.306	4.208	A₁	0.9523
1323	7.558	1.527	A₁	0.9523
1320	7.578	0.2809	B₂	0.9523
1303	7.672	0.1755	B₂	0.9523
1293	7.733	0.8962	B₂	0.9523
1271	7.869	0.4014	A₁	0.9523
1266	7.899	0.6748	B₂	0.9523
1250	8.001	7.577	A₁	0.9523
1223	8.179	1.171	B₂	0.9523
1208	8.28	0.242	B₂	0.9523
1207	8.284	1.914	A₁	0.9523
1179	8.48	0.7014	B₂	0.9523
1172	8.534	0.6336	B₂	0.9523
1170	8.545	0.5466	A₁	0.9523
1140	8.77	0.0599	B₂	0.9523
1135	8.811	0.8144	A₁	0.9523
1115	8.97	2.802	A₁	0.9523
1071	9.339	0.4078	A₁	0.9523
1068	9.361	0.1081	B₂	0.9523
1035	9.664	0.0235	A₁	0.9563
1029	9.722	5.89	B₂	0.9563
995.8	10.04	0.1327	A₁	0.9563
979.7	10.21	0.0138	B₁	0.9563
979	10.21	0	A₂	0.9563
967.9	10.33	1.015	B₁	0.9563
937.8	10.66	0	A₂	0.9563
936.4	10.68	4.091	B₁	0.9563
890.1	11.24	0.0041	A₁	0.9563
883.3	11.32	0	A₂	0.9563
875.9	11.42	28.94	B₁	0.9563
861.2	11.61	0	A₂	0.9563
860.4	11.62	0.951	B₂	0.9563
839.2	11.92	21.13	B₁	0.9563
815.6	12.26	0.5732	B₁	0.9563
802.7	12.46	0	A₂	0.9563
795.8	12.57	0.7344	B₂	0.9563
785.2	12.74	0.6107	A₁	0.9563
755.8	13.23	0	A₂	0.9563
752.1	13.3	111.7	B₁	0.9563
735.2	13.6	17.71	B₁	0.9563
730.3	13.69	0	A₂	0.9563
726.6	13.76	15.84	B₁	0.9563
711.5	14.05	0.5978	B₂	0.9563
663	15.08	0.3396	A₁	0.9563
630.3	15.87	0.0018	A₁	0.9563
622.8	16.06	5.802	B₂	0.9563
610.7	16.37	0.001	B₁	0.9563
609.7	16.4	0	A₂	0.9563
538.1	18.59	7.813	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	1.169	B₂	0.9563
484	20.66	6.869	B₁	0.9563
460.7	21.71	0.3562	A₁	0.9563
436	22.94	2.286	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	2.528	B₁	0.9563
213.6	46.82	0	A₂	0.9563
184.3	54.26	0.3791	A₁	0.9563
119.8	83.47	0	A₂	0.9563
103.3	96.77	1.176	B₁	0.9563
76.61	130.5	0	A₂	0.9563
42.67	234.3	0.1544	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS