NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3132	3.193	15.9	A'	0.9597
3103	3.222	22.9	A'	0.9597
3103	3.222	34.5	A'	0.9597
3095	3.231	11.8	A'	0.9597
3092	3.234	17.9	A'	0.9597
3089	3.238	14.7	A'	0.9597
3086	3.241	5.71	A'	0.9597
3080	3.247	3.56	A'	0.9597
3079	3.248	45.6	A'	0.9597
3076	3.251	48.2	A'	0.9597
3072	3.255	30.8	A'	0.9597
3072	3.256	16.8	A'	0.9597
3066	3.262	23.5	A'	0.9597
3061	3.267	19.4	A'	0.9597
3058	3.27	0.439	A'	0.9597
3054	3.274	6.93	A'	0.9597
3054	3.275	11.3	A'	0.9597
3052	3.276	0.44	A'	0.9597
3050	3.279	1.09	A'	0.9597
3048	3.28	5.1	A'	0.9597
1633	6.125	0.403	A'	0.9691
1623	6.16	1.97	A'	0.9691
1619	6.175	0.458	A'	0.9691
1613	6.198	1.37	A'	0.9691
1608	6.219	0.153	A'	0.9691
1601	6.244	4.04	A'	0.9691
1597	6.262	5.22	A'	0.9691
1577	6.343	0.484	A'	0.9691
1569	6.372	0.245	A'	0.9691
1564	6.395	0.296	A'	0.9691
1528	6.544	1.18	A'	0.9691
1517	6.592	36.8	A'	0.9691
1505	6.645	17.1	A'	0.9691
1486	6.728	9.54	A'	0.9691
1477	6.772	5.17	A'	0.9691
1464	6.829	1.16	A'	0.9691
1453	6.884	3.19	A'	0.9691
1444	6.924	6.53	A'	0.9691
1440	6.943	0.876	A'	0.9691
1432	6.985	21.5	A'	0.9691
1429	7	7.92	A'	0.9691
1397	7.16	1.25	A'	0.9691
1388	7.204	4.94	A'	0.9691
1365	7.325	2.85	A'	0.9691
1362	7.343	0.143	A'	0.9691
1356	7.377	1.84	A'	0.9691
1346	7.432	2.06	A'	0.9691
1330	7.517	1.94	A'	0.9691
1326	7.543	0.0792	A'	0.9691
1316	7.599	4.18	A'	0.9691
1309	7.642	0.44	A'	0.9691
1305	7.664	2.21	A'	0.9691
1285	7.783	1.34	A'	0.9691
1275	7.841	0.533	A'	0.9691
1260	7.938	1.02	A'	0.9691
1242	8.05	10.9	A'	0.9691
1235	8.096	2.26	A'	0.9691
1225	8.162	4.51	A'	0.9691
1221	8.192	0.44	A'	0.9691
1219	8.205	4.02	A'	0.9691
1201	8.328	3.77	A'	0.9691
1192	8.387	6.71	A'	0.9691
1188	8.42	0.254	A'	0.9691
1174	8.52	1.49	A'	0.9691
1169	8.553	1.81	A'	0.9691
1159	8.63	2.32	A'	0.9691
1153	8.674	0.92	A'	0.9691
1142	8.76	0.439	A'	0.9691
1128	8.862	0.941	A'	0.9691
1115	8.971	0.0985	A'	0.9691
1081	9.251	0.331	A'	0.9691
1071	9.34	3.85	A'	0.9794
1049	9.534	3.33	A'	0.9794
1044	9.578	0.635	A'	0.9794
1025	9.759	2.35	A'	0.9794
1017	9.833	1.53	A'	0.9794
980.7	10.2	1.78	A'	0.9794
968.1	10.33	0	A"	0.9794
965.5	10.36	0.0859	A"	0.9794
954.3	10.48	0.0433	A"	0.9794
943.2	10.6	0.0001	A"	0.9794
936.2	10.68	3.34	A"	0.9794
931.3	10.74	0.114	A"	0.9794
924.6	10.82	1.21	A'	0.9794
920.5	10.86	3.09	A"	0.9794
914.4	10.94	1.66	A"	0.9794
902.1	11.08	6.23	A'	0.9794
886.2	11.28	7.35	A"	0.9794
873.4	11.45	0.407	A'	0.9794
872.5	11.46	20.2	A"	0.9794
860.3	11.62	2.02	A'	0.9794
860.3	11.62	14.3	A"	0.9794
855.6	11.69	0.374	A"	0.9794
842.5	11.87	0.721	A"	0.9794
841.6	11.88	16.6	A"	0.9794
825.4	12.11	27.5	A"	0.9794
815.8	12.26	26.4	A"	0.9794
808	12.38	1.41	A'	0.9794
800.1	12.5	3.8	A"	0.9794
785.9	12.72	0.0112	A'	0.9794
777	12.87	0.214	A"	0.9794
761.6	13.13	22.7	A"	0.9794
756.3	13.22	2.66	A"	0.9794
748.5	13.36	32	A"	0.9794
747.6	13.38	31	A"	0.9794
744.7	13.43	2.18	A"	0.9794
738	13.55	0.0751	A'	0.9794
720.1	13.89	4.61	A"	0.9794
713	14.03	0.0492	A'	0.9794
706.1	14.16	0.0339	A"	0.9794
695.5	14.38	13.5	A'	0.9794
690.1	14.49	0.354	A'	0.9794
680.5	14.7	7.39	A"	0.9794
636.3	15.71	1.61	A'	0.9794
634.6	15.76	0.325	A"	0.9794
623.2	16.04	3.45	A'	0.9794
614.4	16.28	6.65	A'	0.9794
591.1	16.92	2.53	A'	0.9794
577.7	17.31	1.5	A"	0.9794
566.7	17.65	6.23	A'	0.9794
553.4	18.07	0.223	A'	0.9794
551.4	18.13	1.27	A"	0.9794
542.7	18.43	0.0077	A"	0.9794
535.1	18.69	2.29	A'	0.9794
527.5	18.96	0.186	A"	0.9794
502.9	19.89	6.14	A'	0.9794
494.7	20.21	3.58	A'	0.9794
490.5	20.39	0.122	A"	0.9794
468.2	21.36	9.38	A"	0.9794
453.5	22.05	0.0881	A"	0.9794
448.3	22.31	2.61	A'	0.9794
428	23.36	0.744	A"	0.9794
423.8	23.6	2.92	A"	0.9794
415.9	24.05	2.88	A'	0.9794
397.5	25.15	0.0374	A"	0.9794
357.8	27.95	0.455	A'	0.9794
349.3	28.63	0.0375	A'	0.9794
343.9	29.08	0.0028	A"	0.9794
300.9	33.23	0.719	A'	0.9794
300.6	33.26	0.922	A"	0.9794
290.1	34.47	0.458	A"	0.9794
237.5	42.1	0.417	A"	0.9794
210.4	47.52	0.131	A'	0.9794
210.3	47.54	0.672	A"	0.9794
202.5	49.38	0.233	A'	0.9794
191.3	52.27	0.184	A"	0.9794
150.1	66.6	0.274	A"	0.9794
140.7	71.07	0.0212	A'	0.9794
124.1	80.61	0.0741	A"	0.9794
91.53	109.3	0.16	A"	0.9794
71.28	140.3	0.0591	A'	0.9794
71.05	140.8	0.463	A"	0.9794
55.47	180.3	0	A"	0.9794
33.6	297.6	0.142	A"	0.9794
19.51	512.5	0.0095	A"	0.9794
12.49	800.4	0.0041	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