NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	0.115	A₁	0.9595
3108	3.218	70.7	B₂	0.9595
3090	3.236	6.73	A₁	0.9595
3090	3.237	0.284	B₂	0.9595
3080	3.247	57	A₁	0.9595
3074	3.253	78.3	A₁	0.9595
3072	3.256	22.7	B₂	0.9595
3061	3.267	32	B₂	0.9595
3057	3.271	5.34	A₁	0.9595
3056	3.273	6.86	B₂	0.9595
3055	3.273	0.526	A₁	0.9595
3053	3.275	4.82	B₂	0.9595
3051	3.277	1.85	A₁	0.9595
1566	6.384	0.121	A₁	0.9523
1560	6.41	12.2	B₂	0.9523
1552	6.443	0.169	B₂	0.9523
1552	6.445	0.962	A₁	0.9523
1544	6.477	33.5	A₁	0.9523
1530	6.535	1.75	B₂	0.9523
1508	6.632	0.0718	A₁	0.9523
1486	6.731	2.82	B₂	0.9523
1478	6.767	0.0819	A₁	0.9523
1463	6.834	0.123	B₂	0.9523
1439	6.947	0.152	A₁	0.9523
1438	6.956	3.96	B₂	0.9523
1420	7.044	0.967	B₂	0.9523
1405	7.116	1.26	A₁	0.9523
1386	7.216	3.25	A₁	0.9523
1365	7.326	0.313	B₂	0.9523
1347	7.427	11.4	A₁	0.9523
1328	7.529	0.334	B₂	0.9523
1322	7.563	0.422	A₁	0.9523
1318	7.588	6.89	B₂	0.9523
1305	7.665	0.919	A₁	0.9523
1268	7.885	0.541	B₂	0.9523
1253	7.978	3.33	A₁	0.9523
1223	8.176	0.0964	B₂	0.9523
1211	8.257	0.308	A₁	0.9523
1209	8.271	0.45	B₂	0.9523
1193	8.38	5.82	B₂	0.9523
1192	8.391	2.64	A₁	0.9523
1183	8.451	4.92	B₂	0.9523
1171	8.541	0.0082	B₂	0.9523
1152	8.682	0.0514	A₁	0.9523
1138	8.79	1.16	B₂	0.9523
1121	8.919	1.14	A₁	0.9523
1116	8.964	0.43	B₂	0.9523
1090	9.174	3	A₁	0.9523
1060	9.434	1.07	A₁	0.9523
1054	9.49	0.837	B₂	0.9563
994.1	10.06	0.0576	B₂	0.9563
972.9	10.28	0.0494	B₁	0.9563
971.4	10.29	1.42	B₁	0.9563
965	10.36	0	A₂	0.9563
949.2	10.54	0.0817	B₁	0.9563
948.6	10.54	0	A₂	0.9563
928.3	10.77	0.333	A₁	0.9563
886.8	11.28	0	A₂	0.9563
886.6	11.28	0.908	B₁	0.9563
880.4	11.36	0.114	B₂	0.9563
863.2	11.59	0	A₂	0.9563
833.3	12	26.8	B₁	0.9563
828.1	12.08	72	B₁	0.9563
827.5	12.08	0.0336	A₁	0.9563
799.8	12.5	0	A₂	0.9563
796.1	12.56	5.78	A₁	0.9563
790.4	12.65	0.631	A₁	0.9563
787.2	12.7	52.4	B₁	0.9563
755	13.24	0	A₂	0.9563
749.6	13.34	0.905	B₁	0.9563
740.8	13.5	38.1	B₁	0.9563
726.5	13.76	0.0416	B₂	0.9563
686.8	14.56	15.4	B₁	0.9563
677.5	14.76	0.168	A₁	0.9563
667.9	14.97	0	A₂	0.9563
624.4	16.02	0	A₂	0.9563
605.3	16.52	0.15	B₂	0.9563
596.9	16.75	0.493	B₁	0.9563
560.5	17.84	3.74	A₁	0.9563
541	18.48	0.614	B₂	0.9563
535.6	18.67	0	A₂	0.9563
533.4	18.75	1.31	A₁	0.9563
513.8	19.46	0.0473	B₁	0.9563
499.7	20.01	0.378	B₂	0.9563
496.9	20.12	1.11	A₁	0.9563
490.3	20.39	2.07	B₁	0.9563
469.8	21.28	0.0641	B₁	0.9563
453.4	22.06	0.408	B₂	0.9563
448.3	22.31	0	A₂	0.9563
434.3	23.03	0.511	A₁	0.9563
349.4	28.62	0.0081	B₂	0.9563
339.8	29.43	0	A₂	0.9563
313.3	31.92	1.43	B₁	0.9563
304.2	32.87	0.0675	A₁	0.9563
216.7	46.15	0	A₂	0.9563
212.3	47.11	0.614	B₂	0.9563
207.4	48.21	1.89	B₁	0.9563
178.3	56.08	4.34	B₁	0.9563
176	56.81	0	A₂	0.9563
127.5	78.42	0.0155	B₁	0.9563
59.13	169.1	0.309	B₁	0.9563
35.76	279.6	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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