NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.208	5.5	A₁	0.9597
3104	3.222	1.856	B₂	0.9597
3096	3.23	0.87	A₁	0.9597
3092	3.235	5.491	B₂	0.9597
3090	3.236	8.208	A₁	0.9597
3089	3.238	7.066	B₂	0.9597
3088	3.238	0.2782	A₁	0.9597
3079	3.248	0.0067	A₁	0.9597
3079	3.248	0.9095	B₂	0.9597
3076	3.251	0.0464	B₂	0.9597
3075	3.252	0.1408	A₁	0.9597
3074	3.253	0.0868	B₂	0.9597
1610	6.212	0.0915	A₁	0.9691
1595	6.271	0.7155	A₁	0.9691
1566	6.385	384.8	B₂	0.9691
1557	6.422	0.0049	B₂	0.9691
1555	6.433	19.72	A₁	0.9691
1528	6.543	43.47	B₂	0.9691
1516	6.597	27.77	B₂	0.9691
1493	6.697	0.7497	A₁	0.9691
1480	6.758	1.095	A₁	0.9691
1474	6.784	5.083	B₂	0.9691
1451	6.89	0.1816	A₁	0.9691
1431	6.989	2.267	B₂	0.9691
1423	7.026	0.0743	B₂	0.9691
1414	7.072	11.24	A₁	0.9691
1396	7.163	125.6	B₂	0.9691
1387	7.208	11.58	A₁	0.9691
1377	7.263	13.3	A₁	0.9691
1341	7.456	108.1	B₂	0.9691
1339	7.469	32.31	A₁	0.9691
1336	7.484	26.85	B₂	0.9691
1307	7.653	70.36	A₁	0.9691
1244	8.042	0.0712	A₁	0.9691
1228	8.143	0.9921	B₂	0.9691
1225	8.163	3.195	A₁	0.9691
1217	8.218	31.73	B₂	0.9691
1215	8.233	41.37	A₁	0.9691
1202	8.318	0.8048	B₂	0.9691
1198	8.348	20.09	A₁	0.9691
1155	8.66	7.174	A₁	0.9691
1147	8.717	3.979	B₂	0.9691
1140	8.772	13.2	B₂	0.9691
1130	8.85	18.8	A₁	0.9691
1088	9.19	0.2611	B₂	0.9691
1082	9.241	0.7814	A₁	0.9691
1037	9.639	1.943	B₂	0.9794
997.5	10.03	0.5013	A₁	0.9794
986.7	10.13	0	A₂	0.9794
984.2	10.16	0.0025	B₁	0.9794
975.9	10.25	0	A₂	0.9794
971.1	10.3	0.2974	B₁	0.9794
961.5	10.4	0	A₂	0.9794
933.5	10.71	0.2449	B₂	0.9794
924.5	10.82	9.033	B₁	0.9794
916.6	10.91	19.23	A₁	0.9794
912.7	10.96	0	A₂	0.9794
867.2	11.53	89.37	B₁	0.9794
843.2	11.86	0	A₂	0.9794
808.3	12.37	16.55	B₁	0.9794
808.3	12.37	6.315	B₂	0.9794
802.6	12.46	0	A₂	0.9794
773.5	12.93	13.86	B₁	0.9794
769.1	13	0.8629	B₂	0.9794
766.2	13.05	0	A₂	0.9794
758.6	13.18	8.322	A₁	0.9794
739.1	13.53	18.23	B₁	0.9794
706.8	14.15	0	A₂	0.9794
705.7	14.17	4.974	A₁	0.9794
674.3	14.83	0.2773	B₂	0.9794
637.2	15.69	14.78	B₁	0.9794
636.1	15.72	0	A₂	0.9794
613.8	16.29	0.9005	B₂	0.9794
578.5	17.29	0	A₂	0.9794
556.9	17.96	0.507	B₂	0.9794
533.8	18.73	7.315	B₁	0.9794
532.4	18.78	0.2486	A₁	0.9794
520.7	19.2	1.673	B₂	0.9794
500.7	19.97	0	A₂	0.9794
499.9	20	0.1134	B₁	0.9794
473.6	21.11	1.221	A₁	0.9794
449	22.27	1.313	A₁	0.9794
438.2	22.82	0	A₂	0.9794
414	24.16	0.1012	B₁	0.9794
404.1	24.75	0.6109	B₂	0.9794
383	26.11	0.6226	A₁	0.9794
357.6	27.96	3.585	B₂	0.9794
290.8	34.39	0.2984	B₁	0.9794
284.9	35.11	1.717	A₁	0.9794
279.9	35.73	0	A₂	0.9794
272.7	36.67	0	A₂	0.9794
195	51.27	2.365	B₁	0.9794
177.9	56.21	0	A₂	0.9794
130.1	76.89	5.711	B₁	0.9794
89.47	111.8	0.7113	B₁	0.9794
64.6	154.8	0	A₂	0.9794

Vibrations

Note(s):

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

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