NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	1.81	A'	0.9597
3105	3.221	2.2	A'	0.9597
3096	3.23	0.433	A'	0.9597
3096	3.23	3.25	A'	0.9597
3096	3.23	0.375	A'	0.9597
3095	3.231	3.64	A'	0.9597
3091	3.236	0.904	A'	0.9597
3090	3.236	1.73	A'	0.9597
3083	3.243	1.75	A'	0.9597
3083	3.244	3.34	A'	0.9597
3082	3.244	0.949	A'	0.9597
3082	3.245	0.557	A'	0.9597
3080	3.247	0.432	A'	0.9597
3079	3.247	0.427	A'	0.9597
3077	3.25	0.726	A'	0.9597
3076	3.251	3.5	A'	0.9597
3074	3.253	1.45	A'	0.9597
3073	3.254	0.4	A'	0.9597
3072	3.255	0.308	A'	0.9597
3069	3.258	0.733	A'	0.9597
1598	6.259	348	A'	0.9691
1592	6.281	58.7	A'	0.9691
1577	6.341	69.3	A'	0.9691
1570	6.369	47.1	A'	0.9691
1556	6.428	155	A'	0.9691
1546	6.467	55.4	A'	0.9691
1543	6.482	370	A'	0.9691
1539	6.499	7.48	A'	0.9691
1527	6.551	5.18	A'	0.9691
1520	6.578	231	A'	0.9691
1516	6.595	0.566	A'	0.9691
1505	6.646	1.79	A'	0.9691
1494	6.694	75.5	A'	0.9691
1479	6.763	226	A'	0.9691
1467	6.814	251	A'	0.9691
1466	6.822	4.71	A'	0.9691
1449	6.904	3.13	A'	0.9691
1436	6.965	50.6	A'	0.9691
1430	6.993	23.5	A'	0.9691
1429	7	8.1	A'	0.9691
1418	7.054	71.5	A'	0.9691
1399	7.148	364	A'	0.9691
1389	7.198	168	A'	0.9691
1374	7.277	58.4	A'	0.9691
1367	7.315	237	A'	0.9691
1358	7.365	127	A'	0.9691
1354	7.385	648	A'	0.9691
1342	7.451	907	A'	0.9691
1331	7.514	617	A'	0.9691
1310	7.634	142	A'	0.9691
1301	7.689	272	A'	0.9691
1286	7.775	18.3	A'	0.9691
1283	7.792	11	A'	0.9691
1281	7.809	26.5	A'	0.9691
1275	7.84	10	A'	0.9691
1258	7.946	92.8	A'	0.9691
1247	8.016	55	A'	0.9691
1242	8.05	170	A'	0.9691
1220	8.199	84.1	A'	0.9691
1208	8.278	10.3	A'	0.9691
1204	8.304	15.8	A'	0.9691
1202	8.316	429	A'	0.9691
1194	8.376	5.46	A'	0.9691
1187	8.427	304	A'	0.9691
1180	8.473	55.3	A'	0.9691
1178	8.487	9.42	A'	0.9691
1167	8.572	6.65	A'	0.9691
1165	8.582	93.8	A'	0.9691
1132	8.833	116	A'	0.9691
1121	8.92	0.63	A'	0.9691
1113	8.988	8.04	A'	0.9691
1090	9.174	93.7	A'	0.9691
1038	9.632	20	A'	0.9794
1035	9.657	14.9	A'	0.9794
1007	9.928	0.0009	A"	0.9794
1007	9.929	0.241	A'	0.9794
1005	9.95	0.0653	A"	0.9794
984.7	10.16	0.0223	A"	0.9794
980.1	10.2	0.118	A"	0.9794
973.4	10.27	5.44	A"	0.9794
970.4	10.3	4.05	A"	0.9794
937.3	10.67	2.21	A'	0.9794
934.6	10.7	10.8	A"	0.9794
925.7	10.8	58.7	A"	0.9794
922.2	10.84	0.549	A"	0.9794
908.3	11.01	43.6	A"	0.9794
907.2	11.02	0.405	A'	0.9794
898.1	11.13	0.0012	A"	0.9794
894.9	11.17	0.516	A'	0.9794
888.3	11.26	0.831	A"	0.9794
884.2	11.31	10.7	A"	0.9794
869.3	11.5	2.86	A"	0.9794
864.5	11.57	0.285	A"	0.9794
856.4	11.68	0.0801	A"	0.9794
852.7	11.73	0.446	A'	0.9794
843.3	11.86	10.6	A'	0.9794
832.2	12.02	5.1	A'	0.9794
819.2	12.21	0.0561	A"	0.9794
811	12.33	8.62	A"	0.9794
791.9	12.63	1.16	A'	0.9794
765	13.07	0.258	A"	0.9794
762.2	13.12	0.451	A'	0.9794
760.2	13.15	11.5	A"	0.9794
756.5	13.22	17.1	A"	0.9794
755.9	13.23	51.2	A"	0.9794
754.4	13.25	6.24	A'	0.9794
745.8	13.41	2.49	A'	0.9794
740.3	13.51	0.0128	A"	0.9794
731.5	13.67	2.08	A"	0.9794
726	13.77	2.37	A'	0.9794
712.1	14.04	0.556	A"	0.9794
668.5	14.96	0.0352	A"	0.9794
660.1	15.15	0.807	A'	0.9794
643.9	15.53	7.65	A'	0.9794
616.2	16.23	0.0657	A'	0.9794
615.7	16.24	4.14	A"	0.9794
613.3	16.31	3.51	A'	0.9794
602.1	16.61	8.39	A'	0.9794
579.2	17.27	38.1	A'	0.9794
549.9	18.18	0.0002	A"	0.9794
531.7	18.81	1.46	A'	0.9794
517.1	19.34	27.2	A'	0.9794
513.6	19.47	0.3	A"	0.9794
511.4	19.55	0.0732	A"	0.9794
507	19.72	2.05	A"	0.9794
494	20.24	40.1	A'	0.9794
481.3	20.78	0.463	A'	0.9794
452.2	22.12	0.91	A"	0.9794
436	22.93	8.05	A"	0.9794
435	22.99	23.7	A"	0.9794
426.5	23.45	0.669	A'	0.9794
416.3	24.02	3.52	A"	0.9794
409.5	24.42	0.0017	A"	0.9794
401.9	24.88	5.74	A'	0.9794
386.7	25.86	25.1	A'	0.9794
384.9	25.98	0.669	A"	0.9794
353.7	28.27	0.062	A"	0.9794
318.3	31.42	0.486	A'	0.9794
313.8	31.86	0.446	A'	0.9794
304.7	32.82	0.728	A"	0.9794
292.5	34.18	0.0394	A"	0.9794
261.5	38.24	0.616	A"	0.9794
240.8	41.52	2.43	A'	0.9794
232.4	43.03	0.405	A"	0.9794
194.1	51.53	0.0589	A"	0.9794
178.2	56.11	0.156	A'	0.9794
166.9	59.91	0.655	A"	0.9794
142.2	70.31	0.171	A"	0.9794
119.4	83.72	1.04	A"	0.9794
112.8	88.63	1.47	A'	0.9794
89.77	111.4	0.979	A"	0.9794
64.21	155.7	0.124	A"	0.9794
56.68	176.4	0.552	A'	0.9794
50.84	196.7	0.0003	A"	0.9794
34.38	290.8	0.391	A"	0.9794
15.5	645.1	0.852	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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