NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	24.03	A₁	0.9597
3100	3.226	5.86	B₂	0.9597
3080	3.247	5.629	A₁	0.9597
3078	3.249	9.446	B₂	0.9597
3068	3.259	16.17	A₁	0.9597
3067	3.26	72.12	B₂	0.9597
3064	3.263	46.29	A₁	0.9597
3063	3.265	4.165	B₂	0.9597
3049	3.28	8.694	A₁	0.9597
3049	3.28	11.91	B₂	0.9597
3047	3.282	16.84	A₁	0.9597
3044	3.285	2.602	B₂	0.9597
1653	6.05	30.79	A₁	0.9691
1603	6.24	7.973	B₂	0.9691
1600	6.248	53.25	A₁	0.9691
1582	6.322	7.084	A₁	0.9691
1578	6.336	19.72	B₂	0.9691
1534	6.518	31.8	B₂	0.9691
1530	6.537	11.93	A₁	0.9691
1506	6.64	20.19	B₂	0.9691
1489	6.715	17.29	A₁	0.9691
1474	6.784	5.5	B₂	0.9691
1439	6.952	0.2333	B₂	0.9691
1432	6.983	11.25	A₁	0.9691
1424	7.022	0.1063	A₁	0.9691
1412	7.08	4.423	A₁	0.9691
1407	7.109	4.185	B₂	0.9691
1393	7.18	0.5029	A₁	0.9691
1384	7.224	1.082	B₂	0.9691
1350	7.405	22.78	A₁	0.9691
1343	7.444	31.19	B₂	0.9691
1323	7.561	11.57	B₂	0.9691
1322	7.565	27.96	A₁	0.9691
1305	7.665	126.3	B₂	0.9691
1293	7.736	38.02	A₁	0.9691
1233	8.108	2.638	A₁	0.9691
1225	8.164	2.08	B₂	0.9691
1215	8.23	32.1	B₂	0.9691
1213	8.247	1.281	A₁	0.9691
1206	8.294	4.783	A₁	0.9691
1204	8.307	9.661	B₂	0.9691
1159	8.625	15.54	B₂	0.9691
1154	8.662	24.28	B₂	0.9691
1144	8.738	0.2885	A₁	0.9691
1141	8.767	0.4992	A₁	0.9691
1135	8.809	39.62	B₂	0.9691
1122	8.909	0.4311	A₁	0.9691
1096	9.121	0.1566	B₂	0.9691
1026	9.749	0.3502	A₁	0.9794
986.3	10.14	1.891	B₂	0.9794
980.5	10.2	8.412	A₁	0.9794
946.8	10.56	0.4701	B₁	0.9794
931.9	10.73	0	A₂	0.9794
917.1	10.9	2.823	B₂	0.9794
914.2	10.94	0.9668	B₁	0.9794
907.9	11.01	0	A₂	0.9794
900.4	11.11	0.3646	B₁	0.9794
892.9	11.2	0	A₂	0.9794
842	11.88	104	B₁	0.9794
821.1	12.18	0	A₂	0.9794
807.4	12.39	1.01	B₂	0.9794
794	12.59	6.047	A₁	0.9794
793.9	12.6	27.14	B₁	0.9794
783.5	12.76	0	A₂	0.9794
780.3	12.82	5.062	B₁	0.9794
774.6	12.91	2.928	B₂	0.9794
763.4	13.1	0.1858	A₁	0.9794
756.4	13.22	0	A₂	0.9794
750.1	13.33	7.645	B₁	0.9794
737	13.57	0	A₂	0.9794
725.2	13.79	7.341	B₁	0.9794
687	14.56	0.5399	A₁	0.9794
676.5	14.78	0.6378	B₂	0.9794
669.8	14.93	0.3075	A₁	0.9794
651.7	15.34	0	A₂	0.9794
637.7	15.68	0.0347	B₂	0.9794
622	16.08	2.12	B₁	0.9794
604.9	16.53	1.333	B₁	0.9794
548.1	18.24	0.8046	A₁	0.9794
540.1	18.52	0	A₂	0.9794
539.5	18.54	3.455	B₁	0.9794
501.9	19.92	17.46	B₁	0.9794
499.1	20.03	0	A₂	0.9794
491.2	20.36	0.264	A₁	0.9794
483.2	20.7	0.3947	B₂	0.9794
476.3	21	0.2223	A₁	0.9794
463.7	21.56	3.893	B₂	0.9794
443.6	22.54	0	A₂	0.9794
423.1	23.63	1.106	B₁	0.9794
380.2	26.3	4.012	A₁	0.9794
374	26.74	11.74	B₂	0.9794
362.1	27.61	0.2386	A₁	0.9794
355.3	28.14	0.204	B₂	0.9794
299.3	33.41	0	A₂	0.9794
286.3	34.93	0.0583	B₁	0.9794
272.7	36.67	0	A₂	0.9794
259.6	38.52	0.8317	B₁	0.9794
215.5	46.4	0.0038	B₁	0.9794
147.9	67.63	0	A₂	0.9794
127.5	78.41	5.017	B₁	0.9794
87.37	114.5	0.2426	B₁	0.9794
80.1	124.8	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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