NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	8.143	A₁	0.9844
3108	3.217	2.861	A₁	0.9844
3108	3.217	5.748	B₂	0.9844
3100	3.226	3.319	B₂	0.9844
3094	3.232	0.7725	A₁	0.9844
3094	3.232	0.893	B₂	0.9844
3087	3.239	0.2134	A₁	0.9844
3086	3.24	0.1734	B₂	0.9844
3086	3.24	0.2073	A₁	0.9844
3084	3.242	1.014	B₂	0.9844
1577	6.341	1.752	A₁	0.978
1559	6.415	106.1	A₁	0.978
1518	6.586	9.495	A₁	0.978
1499	6.673	7.435	B₂	0.978
1486	6.728	22.34	B₂	0.978
1460	6.849	9.533	B₂	0.978
1434	6.973	0.4616	A₁	0.978
1425	7.018	35.09	B₂	0.978
1423	7.028	94.14	A₁	0.978
1399	7.148	44	A₁	0.978
1383	7.23	3.52	B₂	0.978
1374	7.277	72.36	A₁	0.978
1331	7.51	67.12	A₁	0.978
1320	7.578	0.0321	B₂	0.978
1265	7.903	13.78	B₂	0.978
1258	7.946	36.14	A₁	0.978
1219	8.204	56.56	B₂	0.978
1207	8.287	7.23	B₂	0.978
1190	8.407	29.73	A₁	0.978
1178	8.488	2.206	A₁	0.978
1140	8.771	17.97	B₂	0.978
1094	9.137	97.11	B₂	0.9908
1089	9.181	20.69	A₁	0.9908
1055	9.482	6.59	A₁	0.9908
1033	9.677	5.731	B₂	0.9908
1018	9.825	8.417	A₁	0.9908
995.5	10.04	0.3388	B₁	0.9908
993.5	10.07	0	A₂	0.9908
989.2	10.11	0	A₂	0.9908
981.4	10.19	116.1	B₂	0.9908
960.3	10.41	197.4	B₂	0.9908
947.7	10.55	0.6109	B₁	0.9908
931.9	10.73	0.3019	B₁	0.9908
913.2	10.95	0	A₂	0.9908
888.2	11.26	14.22	A₁	0.9908
880.8	11.35	0	A₂	0.9908
816	12.25	39.81	B₁	0.9908
804.7	12.43	0.3003	A₁	0.9908
774.2	12.92	0	A₂	0.9908
756.3	13.22	128.7	B₁	0.9908
729.2	13.71	0.9335	B₁	0.9908
721	13.87	88.5	B₂	0.9908
720.4	13.88	0	A₂	0.9908
664.5	15.05	10.96	A₁	0.9908
620.1	16.13	0	A₂	0.9908
612.7	16.32	2.076	B₂	0.9908
589.1	16.97	11.16	B₁	0.9908
557.7	17.93	0.0807	A₁	0.9908
554.6	18.03	0.4455	B₂	0.9908
519.1	19.26	0	A₂	0.9908
483.3	20.69	1.732	A₁	0.9908
439.4	22.76	1.226	B₁	0.9908
406.4	24.6	0	A₂	0.9908
391.4	25.55	1.881	B₁	0.9908
378.6	26.42	75.79	B₂	0.9908
347.7	28.76	0.1514	A₁	0.9908
270.6	36.96	0.6388	B₁	0.9908
240.4	41.6	0	A₂	0.9908
165.6	60.4	30.17	B₂	0.9908
158.3	63.19	4.669	B₁	0.9908
118	84.72	0	A₂	0.9908
94.62	105.7	5.124	B₁	0.9908

Vibrations

Note(s):

# bp86/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid=ultr fine) iop(5/22=1012,5/37=1) guess=check geom=check

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