NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1913	5.228	10.7	A	0.9097
1885	5.305	0.671	A	0.9097
1875	5.333	22.3	A	0.9097
1755	5.697	16.5	A	0.9097
1688	5.924	11.5	A	0.9523
1643	6.085	1.08e+3	A	0.9523
1522	6.569	4.21	A	0.9523
1494	6.693	13	A	0.9523
1432	6.984	70.5	A	0.9523
1390	7.193	41	A	0.9523
1349	7.412	171	A	0.9523
1345	7.436	188	A	0.9523
1297	7.711	2.69	A	0.9523
1274	7.851	5.25	A	0.9523
1238	8.079	5.85	A	0.9523
1222	8.181	29.4	A	0.9523
1198	8.345	54.4	A	0.9523
1147	8.717	2.74	A	0.9523
1134	8.818	9.46	A	0.9523
1124	8.893	195	A	0.9523
1068	9.364	107	A	0.9523
1021	9.795	9.89	A	0.9563
986.3	10.14	93.9	A	0.9563
956.4	10.46	85.4	A	0.9563
889.7	11.24	27	A	0.9563
870.4	11.49	184	A	0.9563
798.4	12.52	215	A	0.9563
748.7	13.36	0.0059	A	0.9563
736.5	13.58	49.9	A	0.9563
721.3	13.86	2.06	A	0.9563
674.2	14.83	0.588	A	0.9563
673.4	14.85	6.45	A	0.9563
640.5	15.61	4.5	A	0.9563
617.8	16.19	1.12	A	0.9563
616.2	16.23	92.6	A	0.9563
584.1	17.12	0.403	A	0.9563
569.7	17.55	89.6	A	0.9563
554.1	18.05	1.21	A	0.9563
531.3	18.82	42	A	0.9563
523.8	19.09	47.9	A	0.9563
518.9	19.27	7.83	A	0.9563
512.4	19.52	0.0663	A	0.9563
505.8	19.77	1.58	A	0.9563
479.7	20.85	44.5	A	0.9563
477.1	20.96	0.431	A	0.9563
452.9	22.08	0.866	A	0.9563
446.8	22.38	0.17	A	0.9563
446.1	22.42	17.1	A	0.9563
430.2	23.25	21.3	A	0.9563
429.2	23.3	0.038	A	0.9563
419.9	23.82	85.8	A	0.9563
380.3	26.29	374	A	0.9563
379	26.39	0.323	A	0.9563
366.4	27.3	0.0001	A	0.9563
337.6	29.62	0.0119	A	0.9563
331.7	30.15	19.8	A	0.9563
325.3	30.74	0.545	A	0.9563
262	38.17	0.0319	A	0.9563
231.6	43.18	16.8	A	0.9563
224.5	44.54	0.0461	A	0.9563
200.1	49.97	0.0108	A	0.9563
190.8	52.42	0.395	A	0.9563
124.2	80.48	0.916	A	0.9563
108.2	92.42	0.0427	A	0.9563
76.49	130.7	0.114	A	0.9563
38.88	257.2	0.151	A	0.9563

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