NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3054	3.274	160	A₁	0.9595
3053	3.276	234	B₂	0.9595
3052	3.276	68.9	A₁	0.9595
3052	3.276	172	B₂	0.9595
3050	3.279	139	A₁	0.9595
3049	3.279	34.7	B₂	0.9595
3036	3.294	12.5	A₁	0.9595
3033	3.297	13.4	A₁	0.9595
3033	3.297	3.95	B₂	0.9595
3031	3.299	96.9	B₂	0.9595
3031	3.299	18.5	A₁	0.9595
3028	3.302	4.66	B₂	0.9595
3028	3.302	1.7	A₁	0.9595
3026	3.305	2.86	B₂	0.9595
3026	3.305	0.398	A₁	0.9595
3018	3.313	97.4	A₁	0.9595
3018	3.314	1.47	B₂	0.9595
2820	3.547	53	B₁	0.9595
2817	3.55	223	A₁	0.9595
1603	6.237	0.543	A₁	0.9523
1597	6.26	0.0701	B₂	0.9523
1586	6.306	15.8	A₁	0.9523
1583	6.319	0.0032	B₂	0.9523
1581	6.324	135	A₁	0.9523
1574	6.353	249	A₁	0.9523
1566	6.387	187	B₂	0.9523
1563	6.4	27.8	B₂	0.9523
1555	6.431	50.1	A₁	0.9523
1551	6.449	77.8	A₁	0.9523
1546	6.467	8.11	B₂	0.9523
1541	6.489	43.2	A₁	0.9523
1529	6.539	355	B₂	0.9523
1513	6.611	15.4	B₂	0.9523
1502	6.657	0.0824	A₁	0.9523
1495	6.688	25.1	B₂	0.9523
1478	6.764	0.42	B₂	0.9523
1477	6.77	14	A₁	0.9523
1471	6.797	5	A₁	0.9523
1464	6.83	33.4	B₂	0.9523
1460	6.848	12.4	A₁	0.9523
1447	6.912	2.6	A₁	0.9523
1446	6.916	0.603	B₂	0.9523
1443	6.93	0.359	A₁	0.9523
1431	6.99	10.1	A₁	0.9523
1429	6.999	6.42	B₂	0.9523
1421	7.036	0.0504	B₂	0.9523
1420	7.041	0.0269	A₁	0.9523
1405	7.118	18.3	B₂	0.9523
1403	7.128	4.17	A₁	0.9523
1401	7.138	20.1	B₂	0.9523
1386	7.216	0.0009	B₂	0.9523
1379	7.253	4.67	A₁	0.9523
1374	7.28	2.94	A₁	0.9523
1373	7.283	27.9	B₂	0.9523
1372	7.291	7.56	A₁	0.9523
1371	7.294	7.26	B₂	0.9523
1364	7.333	0.354	B₂	0.9523
1362	7.34	0.185	B₂	0.9523
1351	7.401	0.387	A₁	0.9523
1347	7.426	3.06	A₁	0.9523
1344	7.44	6.07	B₂	0.9523
1338	7.475	22.3	A₁	0.9523
1337	7.477	6.92	B₂	0.9523
1325	7.545	97.6	A₁	0.9523
1323	7.556	175	B₂	0.9523
1313	7.618	143	A₁	0.9523
1310	7.634	145	B₂	0.9523
1306	7.657	8.12	A₁	0.9523
1298	7.702	9.99	B₂	0.9523
1288	7.762	15.2	A₁	0.9523
1280	7.812	102	B₂	0.9523
1267	7.89	3.45	A₁	0.9523
1267	7.892	103	B₂	0.9523
1264	7.914	181	A₁	0.9523
1260	7.936	312	B₂	0.9523
1259	7.943	8.64	A₁	0.9523
1244	8.037	5.48	B₂	0.9523
1225	8.166	0.453	A₁	0.9523
1225	8.166	16	B₂	0.9523
1203	8.313	6.5	A₁	0.9523
1200	8.332	0	A₂	0.9523
1197	8.353	18.5	B₂	0.9523
1184	8.443	75.8	B₂	0.9523
1183	8.453	79.5	B₂	0.9523
1182	8.463	19.7	A₁	0.9523
1178	8.491	122	A₁	0.9523
1162	8.604	98	B₂	0.9523
1161	8.611	0.0196	A₁	0.9523
1152	8.681	2.83	B₂	0.9523
1151	8.686	9.27	A₁	0.9523
1141	8.764	0.657	A₁	0.9523
1134	8.822	13.2	B₂	0.9523
1104	9.059	0.172	A₁	0.9523
1099	9.103	10.5	B₂	0.9523
1088	9.188	0.0129	A₁	0.9523
1082	9.239	0.11	B₂	0.9523
1074	9.314	0.852	B₂	0.9523
1015	9.85	0.752	A₁	0.9563
1011	9.888	3.44	B₂	0.9563
984.2	10.16	0.632	A₁	0.9563
977.3	10.23	5.5	A₁	0.9563
976.4	10.24	0.152	B₂	0.9563
976.4	10.24	0.881	B₁	0.9563
958.1	10.44	1.9	B₂	0.9563
956.6	10.45	0.0052	B₁	0.9563
956.2	10.46	0	A₂	0.9563
953.6	10.49	3.56	A₁	0.9563
951.5	10.51	0.0077	B₁	0.9563
949.3	10.53	0	A₂	0.9563
927.1	10.79	0	A₂	0.9563
916.6	10.91	1.68	B₁	0.9563
879.7	11.37	1.73	A₁	0.9563
879.6	11.37	130	B₁	0.9563
877.5	11.4	0	A₂	0.9563
856.6	11.67	19.4	B₁	0.9563
854.7	11.7	0	A₂	0.9563
854.1	11.71	0.076	B₂	0.9563
851.9	11.74	50.4	B₁	0.9563
836.8	11.95	2.81	A₁	0.9563
833.8	11.99	0.19	B₂	0.9563
822.8	12.15	0.942	B₂	0.9563
820	12.19	5.1	A₁	0.9563
804.7	12.43	0	A₂	0.9563
801.3	12.48	4.37	A₁	0.9563
800.7	12.49	10.3	B₂	0.9563
798	12.53	0.635	B₁	0.9563
792.5	12.62	0	A₂	0.9563
780.9	12.81	0.697	B₁	0.9563
774	12.92	0.465	B₁	0.9563
772.2	12.95	0.966	B₁	0.9563
770.5	12.98	0	A₂	0.9563
764.6	13.08	0	A₂	0.9563
764.1	13.09	22.9	B₁	0.9563
762.8	13.11	0	A₂	0.9563
752.8	13.28	13.1	B₁	0.9563
750.9	13.32	0.721	B₂	0.9563
747.7	13.37	0	A₂	0.9563
743	13.46	0.319	A₁	0.9563
741.9	13.48	0.66	B₂	0.9563
723.1	13.83	2.8	B₁	0.9563
714.1	14	4.49	A₁	0.9563
709.1	14.1	9.11	B₁	0.9563
692.8	14.43	0	A₂	0.9563
692	14.45	0.346	B₁	0.9563
684.6	14.61	0	A₂	0.9563
681.7	14.67	0.137	B₁	0.9563
652.5	15.33	0.179	A₁	0.9563
652.4	15.33	0.793	B₂	0.9563
649	15.41	4.22	B₂	0.9563
642.4	15.57	7.34	A₁	0.9563
623.7	16.03	2.69	A₁	0.9563
623.1	16.05	2.13	B₂	0.9563
614.6	16.27	0	A₂	0.9563
613.7	16.29	5.38	A₁	0.9563
608.6	16.43	0.0074	B₁	0.9563
607.2	16.47	0.0107	B₁	0.9563
606.6	16.49	0	A₂	0.9563
595.1	16.8	3.85	B₂	0.9563
593.6	16.85	2.16	B₁	0.9563
588.6	16.99	0.0068	A₁	0.9563
578.1	17.3	0	A₂	0.9563
562.4	17.78	0	A₂	0.9563
559.3	17.88	0	A₂	0.9563
559.2	17.88	8.71	B₁	0.9563
554	18.05	8.74	A₁	0.9563
553.8	18.06	1.12	B₂	0.9563
535.5	18.68	0.207	B₂	0.9563
532.4	18.78	5.45	B₁	0.9563
531	18.83	0.0256	B₂	0.9563
521.6	19.17	1.98	B₁	0.9563
518.4	19.29	0	A₂	0.9563
497.1	20.12	1.13	B₂	0.9563
496.6	20.14	1.54	A₁	0.9563
489.1	20.45	0.71	B₂	0.9563
477.1	20.96	0.447	A₁	0.9563
462	21.64	0.0475	B₂	0.9563
455.8	21.94	0.0992	A₁	0.9563
454.6	22	0.127	B₁	0.9563
443.6	22.54	0	A₂	0.9563
400.5	24.97	0.0171	B₁	0.9563
386.6	25.87	0	A₂	0.9563
383.9	26.05	0.126	B₁	0.9563
382.8	26.12	0.002	A₁	0.9563
376.3	26.58	0	A₂	0.9563
370.4	27	4.18	B₂	0.9563
368.5	27.13	4.04	A₁	0.9563
366.6	27.28	0.0078	B₁	0.9563
345.5	28.94	0.102	B₁	0.9563
342.5	29.2	0	A₂	0.9563
339.7	29.44	3.5	B₂	0.9563
317.1	31.53	0.697	B₁	0.9563
315.2	31.72	0.372	A₁	0.9563
306.4	32.64	0	A₂	0.9563
278.7	35.88	0	A₂	0.9563
264.1	37.86	15	B₂	0.9563
259.7	38.5	11	A₁	0.9563
256.3	39.01	1.65	B₁	0.9563
248.1	40.31	3.87	B₂	0.9563
246.3	40.6	4.18	A₁	0.9563
231.8	43.14	0	A₂	0.9563
228.1	43.85	1.38	B₁	0.9563
221.6	45.14	2.35	B₁	0.9563
212.7	47.02	0	A₂	0.9563
171.5	58.31	0.104	B₁	0.9563
140.2	71.3	0	A₂	0.9563
131.9	75.84	0.0278	B₁	0.9563
129.9	76.98	0	A₂	0.9563
112.3	89.08	0.121	B₁	0.9563
73.46	136.1	0	A₂	0.9563
64.8	154.3	1.55	B₁	0.9563
47.98	208.4	0.0004	B₁	0.9563
37.95	263.5	0	A₂	0.9563
13.26	754.2	0.132	B₁	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