NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.208	5.5	A₁	0.9597
3104	3.222	1.86	B₂	0.9597
3096	3.23	0.87	A₁	0.9597
3092	3.235	5.49	B₂	0.9597
3090	3.236	8.21	A₁	0.9597
3089	3.238	7.07	B₂	0.9597
3088	3.238	0.278	A₁	0.9597
3079	3.248	0.0067	A₁	0.9597
3079	3.248	0.909	B₂	0.9597
3076	3.251	0.0464	B₂	0.9597
3075	3.252	0.141	A₁	0.9597
3074	3.253	0.0868	B₂	0.9597
1610	6.212	0.0915	A₁	0.9691
1595	6.271	0.716	A₁	0.9691
1566	6.385	385	B₂	0.9691
1557	6.422	0.0049	B₂	0.9691
1555	6.433	19.7	A₁	0.9691
1528	6.543	43.5	B₂	0.9691
1516	6.597	27.8	B₂	0.9691
1493	6.697	0.75	A₁	0.9691
1480	6.758	1.1	A₁	0.9691
1474	6.784	5.08	B₂	0.9691
1451	6.89	0.182	A₁	0.9691
1431	6.989	2.27	B₂	0.9691
1423	7.026	0.0743	B₂	0.9691
1414	7.072	11.2	A₁	0.9691
1396	7.163	126	B₂	0.9691
1387	7.208	11.6	A₁	0.9691
1377	7.263	13.3	A₁	0.9691
1341	7.456	108	B₂	0.9691
1339	7.469	32.3	A₁	0.9691
1336	7.484	26.9	B₂	0.9691
1307	7.653	70.4	A₁	0.9691
1244	8.042	0.0712	A₁	0.9691
1228	8.143	0.992	B₂	0.9691
1225	8.163	3.2	A₁	0.9691
1217	8.218	31.7	B₂	0.9691
1215	8.233	41.4	A₁	0.9691
1202	8.318	0.805	B₂	0.9691
1198	8.348	20.1	A₁	0.9691
1155	8.66	7.17	A₁	0.9691
1147	8.717	3.98	B₂	0.9691
1140	8.772	13.2	B₂	0.9691
1130	8.85	18.8	A₁	0.9691
1088	9.19	0.261	B₂	0.9691
1082	9.241	0.781	A₁	0.9691
1037	9.639	1.94	B₂	0.9794
997.5	10.03	0.501	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	0.297	B₁	0.9794
961.5	10.4	0	A₂	0.9794
933.5	10.71	0.245	B₂	0.9794
924.5	10.82	9.03	B₁	0.9794
916.6	10.91	19.2	A₁	0.9794
912.7	10.96	0	A₂	0.9794
867.2	11.53	89.4	B₁	0.9794
843.2	11.86	0	A₂	0.9794
808.3	12.37	16.5	B₁	0.9794
808.3	12.37	6.32	B₂	0.9794
802.6	12.46	0	A₂	0.9794
773.5	12.93	13.9	B₁	0.9794
769.1	13	0.863	B₂	0.9794
766.2	13.05	0	A₂	0.9794
758.6	13.18	8.32	A₁	0.9794
739.1	13.53	18.2	B₁	0.9794
706.8	14.15	0	A₂	0.9794
705.7	14.17	4.97	A₁	0.9794
674.3	14.83	0.277	B₂	0.9794
637.2	15.69	14.8	B₁	0.9794
636.1	15.72	0	A₂	0.9794
613.8	16.29	0.9	B₂	0.9794
578.5	17.29	0	A₂	0.9794
556.9	17.96	0.507	B₂	0.9794
533.8	18.73	7.31	B₁	0.9794
532.4	18.78	0.249	A₁	0.9794
520.7	19.2	1.67	B₂	0.9794
500.7	19.97	0	A₂	0.9794
499.9	20	0.113	B₁	0.9794
473.6	21.11	1.22	A₁	0.9794
449	22.27	1.31	A₁	0.9794
438.2	22.82	0	A₂	0.9794
414	24.16	0.101	B₁	0.9794
404.1	24.75	0.611	B₂	0.9794
383	26.11	0.623	A₁	0.9794
357.6	27.96	3.59	B₂	0.9794
290.8	34.39	0.298	B₁	0.9794
284.9	35.11	1.72	A₁	0.9794
279.9	35.73	0	A₂	0.9794
272.7	36.67	0	A₂	0.9794
195	51.27	2.37	B₁	0.9794
177.9	56.21	0	A₂	0.9794
130.1	76.89	5.71	B₁	0.9794
89.47	111.8	0.711	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:

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