NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.206	13.5	A'	0.9595
3116	3.209	39.3	A'	0.9595
3101	3.225	10.2	A'	0.9595
3095	3.231	0.0224	A'	0.9595
3089	3.237	23.7	A'	0.9595
3084	3.243	49.7	A'	0.9595
3083	3.244	21.1	A'	0.9595
3077	3.25	54	A'	0.9595
3071	3.256	9.92	A'	0.9595
3069	3.258	58.4	A'	0.9595
3068	3.259	31.4	A'	0.9595
3061	3.267	6.44	A'	0.9595
3055	3.273	41.2	A'	0.9595
3054	3.275	6.27	A'	0.9595
3053	3.276	0.188	A'	0.9595
3051	3.278	4.44	A'	0.9595
3048	3.28	6.53	A'	0.9595
3048	3.281	6.78	A'	0.9595
3045	3.284	6.71	A'	0.9595
3045	3.284	5.67	A'	0.9595
1608	6.221	4	A'	0.9523
1606	6.226	5.77	A'	0.9523
1600	6.249	0.848	A'	0.9523
1594	6.272	1.32	A'	0.9523
1588	6.298	0.452	A'	0.9523
1581	6.323	0.363	A'	0.9523
1574	6.354	0.378	A'	0.9523
1553	6.438	0.912	A'	0.9523
1535	6.516	2.96	A'	0.9523
1534	6.517	3.35	A'	0.9523
1532	6.528	0.589	A'	0.9523
1496	6.685	11.4	A'	0.9523
1483	6.744	2.8	A'	0.9523
1475	6.779	21.5	A'	0.9523
1463	6.837	8.42	A'	0.9523
1460	6.85	17.4	A'	0.9523
1438	6.955	9.9	A'	0.9523
1427	7.006	1.82	A'	0.9523
1421	7.035	0.357	A'	0.9523
1418	7.053	1.11	A'	0.9523
1415	7.069	2.28	A'	0.9523
1389	7.199	0.401	A'	0.9523
1375	7.271	0.18	A'	0.9523
1369	7.304	2.54	A'	0.9523
1352	7.395	1.81	A'	0.9523
1341	7.458	5.01	A'	0.9523
1340	7.465	5.9	A'	0.9523
1333	7.501	0.273	A'	0.9523
1321	7.568	2.52	A'	0.9523
1303	7.675	1.45	A'	0.9523
1296	7.718	1.31	A'	0.9523
1289	7.76	0.0561	A'	0.9523
1281	7.806	5.98	A'	0.9523
1271	7.866	1.81	A'	0.9523
1265	7.907	0.935	A'	0.9523
1260	7.939	2.33	A'	0.9523
1243	8.043	9.57	A'	0.9523
1231	8.123	3.38	A'	0.9523
1223	8.178	1.55	A'	0.9523
1221	8.191	8.42	A'	0.9523
1207	8.288	0.969	A'	0.9523
1199	8.341	0.26	A'	0.9523
1183	8.455	4.88	A'	0.9523
1180	8.475	1.35	A'	0.9523
1174	8.518	0.504	A'	0.9523
1168	8.561	0.0706	A'	0.9523
1159	8.631	1.22	A'	0.9523
1152	8.683	2.05	A'	0.9523
1143	8.752	6.82	A'	0.9523
1127	8.871	1.3	A'	0.9523
1102	9.072	0.206	A'	0.9523
1060	9.437	0.339	A'	0.9523
1038	9.638	2.54	A'	0.9563
1021	9.793	0.939	A'	0.9563
1005	9.947	1.78	A'	0.9563
987.5	10.13	0.0074	A"	0.9563
985.4	10.15	0.0087	A"	0.9563
972.9	10.28	0.321	A"	0.9563
969.8	10.31	1.3	A"	0.9563
965.4	10.36	0.87	A'	0.9563
957.6	10.44	0.683	A"	0.9563
954	10.48	3.31	A"	0.9563
944.1	10.59	0.524	A"	0.9563
941	10.63	3.53	A"	0.9563
931.8	10.73	0.308	A'	0.9563
904	11.06	2.33	A'	0.9563
900.2	11.11	15.6	A"	0.9563
896.2	11.16	22.6	A"	0.9563
878.6	11.38	53.4	A"	0.9563
872.2	11.47	12.1	A'	0.9563
867.4	11.53	18.4	A"	0.9563
865.4	11.56	10.3	A"	0.9563
852.1	11.74	9.05	A'	0.9563
847.2	11.8	0.0822	A'	0.9563
843.8	11.85	0.0616	A"	0.9563
820.4	12.19	0.22	A"	0.9563
816.6	12.25	25.1	A"	0.9563
809.4	12.36	19.3	A"	0.9563
790.6	12.65	0.344	A'	0.9563
789.8	12.66	23.2	A"	0.9563
778.9	12.84	0.426	A"	0.9563
771.6	12.96	4.92	A"	0.9563
771.5	12.96	2.12	A'	0.9563
766.7	13.04	0.998	A'	0.9563
754.9	13.25	0.0212	A"	0.9563
743.2	13.46	52	A"	0.9563
742	13.48	4.49	A"	0.9563
731.6	13.67	30.7	A"	0.9563
721.9	13.85	0.369	A'	0.9563
704.3	14.2	4.9	A'	0.9563
698.2	14.32	1.42	A"	0.9563
688.7	14.52	6.5	A'	0.9563
663.7	15.07	0.742	A"	0.9563
644.9	15.51	5.95	A'	0.9563
628.2	15.92	9.64	A'	0.9563
607.2	16.47	1.72	A'	0.9563
602.2	16.6	1.52	A"	0.9563
590.4	16.94	0.487	A"	0.9563
572.2	17.47	2.07	A'	0.9563
558.5	17.91	1.38	A'	0.9563
549.2	18.21	1.92	A"	0.9563
538.6	18.57	6.58	A'	0.9563
534.8	18.7	0.411	A"	0.9563
527.3	18.96	0.365	A"	0.9563
513.6	19.47	17.1	A'	0.9563
510.8	19.58	1.91	A'	0.9563
509.3	19.64	0.337	A"	0.9563
492.5	20.31	1.06	A'	0.9563
471.6	21.2	0.973	A'	0.9563
466.8	21.42	9.48	A"	0.9563
455.5	21.95	1.34	A"	0.9563
425.1	23.52	0.481	A'	0.9563
421.2	23.74	5.81	A"	0.9563
410.3	24.37	0.679	A"	0.9563
408	24.51	0.0458	A'	0.9563
393	25.45	0.356	A"	0.9563
340.1	29.4	2.59	A'	0.9563
335.6	29.8	0.0007	A"	0.9563
317.8	31.47	1.68	A'	0.9563
293.8	34.04	2.87	A"	0.9563
282.6	35.39	1.79	A"	0.9563
248.6	40.23	0.0434	A"	0.9563
230.9	43.31	0.158	A'	0.9563
221.7	45.12	0.237	A"	0.9563
200	49.99	0.385	A"	0.9563
191.7	52.17	0.282	A'	0.9563
156.8	63.78	0.0001	A"	0.9563
133.1	75.16	1.62	A"	0.9563
132.2	75.63	0.0806	A'	0.9563
105	95.19	0.0494	A"	0.9563
84.76	118	0.334	A"	0.9563
63.23	158.2	0.0278	A"	0.9563
58.18	171.9	0.0662	A'	0.9563
48.98	204.2	0.022	A"	0.9563
23.39	427.6	0.0865	A"	0.9563
21.78	459	0.0127	A"	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