NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.214	30.4	A₁	0.9595
3106	3.22	7.26	B₂	0.9595
3082	3.244	6.74	A₁	0.9595
3081	3.246	11.8	B₂	0.9595
3072	3.255	20.3	A₁	0.9595
3071	3.256	86.9	B₂	0.9595
3068	3.26	53.6	A₁	0.9595
3066	3.261	3.94	B₂	0.9595
3050	3.279	10	A₁	0.9595
3050	3.279	11.1	B₂	0.9595
3047	3.282	16	A₁	0.9595
3045	3.284	3.13	B₂	0.9595
1629	6.137	31.5	A₁	0.9523
1579	6.334	5.52	B₂	0.9523
1577	6.34	49.9	A₁	0.9523
1557	6.421	8.36	A₁	0.9523
1555	6.432	19.6	B₂	0.9523
1515	6.599	27.7	B₂	0.9523
1510	6.621	12.8	A₁	0.9523
1486	6.73	18.8	B₂	0.9523
1471	6.799	13.8	A₁	0.9523
1459	6.853	7.31	B₂	0.9523
1423	7.027	0.326	B₂	0.9523
1422	7.034	4.81	A₁	0.9523
1415	7.069	2.76	A₁	0.9523
1407	7.105	8.26	A₁	0.9523
1394	7.172	2.72	B₂	0.9523
1377	7.261	0.793	A₁	0.9523
1374	7.279	1.11	B₂	0.9523
1335	7.493	10	A₁	0.9523
1331	7.512	19.9	B₂	0.9523
1315	7.603	0.065	B₂	0.9523
1310	7.632	23.1	A₁	0.9523
1300	7.691	148	B₂	0.9523
1287	7.77	52	A₁	0.9523
1235	8.094	0.166	B₂	0.9523
1229	8.134	1.83	A₁	0.9523
1212	8.25	1.75	A₁	0.9523
1210	8.261	14.9	B₂	0.9523
1207	8.285	3.4	A₁	0.9523
1199	8.343	22	B₂	0.9523
1154	8.668	61.4	B₂	0.9523
1152	8.68	3.57	B₂	0.9523
1152	8.682	0.561	A₁	0.9523
1145	8.737	0	A₁	0.9523
1140	8.774	15.8	B₂	0.9523
1120	8.926	1.38	A₁	0.9523
1097	9.119	0.0166	B₂	0.9523
1009	9.907	0.241	A₁	0.9563
979.9	10.2	1.52	B₂	0.9563
970.5	10.3	8.34	A₁	0.9563
966.8	10.34	0.257	B₁	0.9563
951.7	10.51	0	A₂	0.9563
943.2	10.6	0.922	B₁	0.9563
934.8	10.7	0	A₂	0.9563
923.4	10.83	2.82	B₂	0.9563
923	10.83	0.105	B₁	0.9563
918.3	10.89	0	A₂	0.9563
844.9	11.84	136	B₁	0.9563
825.8	12.11	0	A₂	0.9563
810.4	12.34	2.45	B₁	0.9563
799.4	12.51	25.6	B₁	0.9563
798.5	12.52	0.679	B₂	0.9563
786	12.72	0	A₂	0.9563
783.4	12.76	6.22	A₁	0.9563
776.9	12.87	3.34	B₂	0.9563
766.8	13.04	0.176	A₁	0.9563
763.1	13.1	15.4	B₁	0.9563
755.7	13.23	0	A₂	0.9563
744.1	13.44	0.11	B₁	0.9563
738.5	13.54	0	A₂	0.9563
684.7	14.61	0.335	A₁	0.9563
676.9	14.77	0.567	B₂	0.9563
669.4	14.94	0.297	A₁	0.9563
650	15.39	0	A₂	0.9563
646	15.48	0.0239	B₂	0.9563
630.5	15.86	0.32	B₁	0.9563
617.2	16.2	0.0048	B₁	0.9563
547.9	18.25	0.872	A₁	0.9563
538.1	18.59	3.52	B₁	0.9563
537.7	18.6	0	A₂	0.9563
511	19.57	34.1	B₁	0.9563
503.9	19.84	0	A₂	0.9563
494.5	20.22	0.344	A₁	0.9563
487.7	20.5	0.37	B₂	0.9563
468.1	21.36	3.48	B₂	0.9563
467	21.41	0.248	A₁	0.9563
443.8	22.53	0	A₂	0.9563
427.8	23.37	1.71	B₁	0.9563
380.3	26.29	4.1	A₁	0.9563
374.9	26.67	11.6	B₂	0.9563
363	27.55	0.181	A₁	0.9563
356.5	28.05	0.205	B₂	0.9563
295.4	33.85	0	A₂	0.9563
284.1	35.19	0.0038	B₁	0.9563
270.1	37.03	0	A₂	0.9563
263.9	37.89	1.6	B₁	0.9563
219.5	45.56	0.003	B₁	0.9563
148	67.59	0	A₂	0.9563
124.9	80.04	6.13	B₁	0.9563
88.08	113.5	0.258	B₁	0.9563
80.69	123.9	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check

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