NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3058	3.27	0.0162	A₁	0.9595
3057	3.271	79.8	B₁	0.9595
3039	3.291	0	A₂	0.9595
3038	3.291	37.6	B₂	0.9595
2959	3.38	43.7	A₁	0.9595
2958	3.38	68	B₂	0.9595
2944	3.396	41.7	A₁	0.9595
2944	3.397	81	B₂	0.9595
2940	3.402	73.7	B₁	0.9595
2940	3.402	0	A₂	0.9595
2913	3.433	26.1	A₁	0.9595
2913	3.433	20.4	B₂	0.9595
2876	3.478	56.7	A₁	0.9595
2875	3.478	41.8	B₂	0.9595
2873	3.48	0	A₂	0.9595
2873	3.481	19.9	B₁	0.9595
1581	6.326	0	A₂	0.9523
1580	6.331	20.7	B₂	0.9523
1573	6.355	0.0023	A₁	0.9523
1499	6.672	3	B₁	0.9523
1473	6.789	2.76	B₂	0.9523
1473	6.789	3.07	A₁	0.9523
1467	6.818	0.273	B₂	0.9523
1465	6.824	7.51	A₁	0.9523
1461	6.843	0	A₂	0.9523
1452	6.886	4.51	B₁	0.9523
1441	6.941	0	A₂	0.9523
1393	7.179	0.19	A₁	0.9523
1390	7.197	21.3	B₂	0.9523
1359	7.358	2.28	B₁	0.9523
1348	7.419	0	A₂	0.9523
1329	7.523	3.67	B₂	0.9523
1328	7.533	0.0943	B₁	0.9523
1327	7.534	0.228	A₁	0.9523
1318	7.59	0	A₂	0.9523
1304	7.671	0.638	A₁	0.9523
1298	7.705	11.1	B₁	0.9523
1267	7.895	27.3	B₂	0.9523
1249	8.008	0.104	A₁	0.9523
1236	8.09	0.665	B₂	0.9523
1220	8.195	0.782	B₁	0.9523
1216	8.223	0	A₂	0.9523
1190	8.401	0	A₂	0.9523
1159	8.624	0.0324	B₁	0.9523
1148	8.709	0.633	A₁	0.9523
1144	8.74	0	A₂	0.9523
1144	8.742	0.292	B₁	0.9523
1130	8.853	4.97	B₁	0.9523
1119	8.936	0	A₂	0.9523
1109	9.018	0.0493	A₁	0.9523
1062	9.413	3.36	B₂	0.9563
1059	9.441	0.803	A₁	0.9523
1020	9.804	0	A₂	0.9563
1015	9.851	0.0167	B₁	0.9563
977.3	10.23	3.59	B₂	0.9563
940.7	10.63	0.0353	B₂	0.9563
940.7	10.63	0	A₂	0.9563
912.8	10.96	8.82	B₁	0.9563
886.6	11.28	0.0031	B₂	0.9563
876.5	11.41	0.132	A₁	0.9563
872.6	11.46	0.192	B₁	0.9563
867.6	11.53	5.37	A₁	0.9563
859.4	11.64	0	A₂	0.9563
830.8	12.04	42.5	A₁	0.9563
816.3	12.25	0.17	B₂	0.9563
803.7	12.44	0.846	B₁	0.9563
799.5	12.51	0.311	B₂	0.9563
717	13.95	2.03	B₂	0.9563
700.9	14.27	0	A₂	0.9563
669.1	14.95	4.61	A₁	0.9563
630.9	15.85	0	A₂	0.9563
568.2	17.6	0.0758	A₁	0.9563
558.4	17.91	0.0005	B₂	0.9563
532.4	18.78	0.402	B₁	0.9563
521.5	19.18	0.722	A₁	0.9563
471	21.23	0.212	B₂	0.9563
463.4	21.58	0	A₂	0.9563
457.4	21.86	1.26	B₂	0.9563
457.1	21.87	0.436	B₁	0.9563
426	23.48	0	A₂	0.9563
392.2	25.5	0.0681	A₁	0.9563
347.7	28.76	0.154	B₂	0.9563
326.5	30.63	0	A₂	0.9563
319.8	31.27	0.821	B₁	0.9563
286.4	34.91	2.15	A₁	0.9563
211.3	47.33	0.235	B₂	0.9563
177.4	56.38	2.65	A₁	0.9563
128.4	77.87	0.35	B₁	0.9563
95.72	104.5	1.11	A₁	0.9563
84.25	118.7	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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