NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3138	3.187	4.48	A	0.9597
3138	3.187	0	A	0.9597
3110	3.215	0.404	A	0.9597
3110	3.215	0	A	0.9597
3108	3.218	0	A	0.9597
3108	3.218	0.0691	A	0.9597
3101	3.225	0	A	0.9597
3101	3.225	1.43	A	0.9597
3099	3.227	0	A	0.9597
3099	3.227	1.63	A	0.9597
3088	3.239	0.75	A	0.9597
3088	3.239	0	A	0.9597
3085	3.241	0	A	0.9597
3085	3.241	0.394	A	0.9597
3083	3.244	1.08	A	0.9597
3083	3.244	0.0002	A	0.9597
3070	3.257	0	A	0.9597
3070	3.257	0.172	A	0.9597
1605	6.23	0	A	0.9691
1603	6.239	167	A	0.9691
1588	6.298	0	A	0.9691
1586	6.303	209	A	0.9691
1571	6.365	540	A	0.9691
1569	6.371	0	A	0.9691
1554	6.436	0	A	0.9691
1550	6.452	0	A	0.9691
1549	6.455	170	A	0.9691
1534	6.518	125	A	0.9691
1534	6.52	0	A	0.9691
1507	6.637	0	A	0.9691
1491	6.707	377	A	0.9691
1487	6.727	108	A	0.9691
1457	6.862	0	A	0.9691
1457	6.863	94.6	A	0.9691
1448	6.905	0	A	0.9691
1432	6.985	8.96	A	0.9691
1427	7.006	0	A	0.9691
1414	7.074	9.1	A	0.9691
1399	7.147	37.7	A	0.9691
1390	7.196	0	A	0.9691
1383	7.232	0	A	0.9691
1374	7.276	0	A	0.9691
1365	7.324	520	A	0.9691
1357	7.368	573	A	0.9691
1350	7.409	0	A	0.9691
1339	7.468	0	A	0.9691
1312	7.622	113	A	0.9691
1294	7.731	0	A	0.9691
1279	7.82	231	A	0.9691
1277	7.831	0	A	0.9691
1270	7.876	15	A	0.9691
1264	7.909	142	A	0.9691
1257	7.955	0	A	0.9691
1257	7.958	104	A	0.9691
1216	8.227	0	A	0.9691
1196	8.364	10.4	A	0.9691
1193	8.383	209	A	0.9691
1189	8.412	0	A	0.9691
1179	8.48	0	A	0.9691
1177	8.497	59	A	0.9691
1170	8.55	0	A	0.9691
1154	8.665	29	A	0.9691
1148	8.711	0	A	0.9691
1113	8.985	6.98	A	0.9691
1098	9.104	0	A	0.9691
1090	9.176	4.44	A	0.9691
1083	9.232	0	A	0.9691
1051	9.513	5.72	A	0.9794
1047	9.554	0	A	0.9794
1032	9.692	6.47	A	0.9794
1011	9.893	0	A	0.9794
1011	9.894	0.0015	A	0.9794
998.8	10.01	0	A	0.9794
998.7	10.01	3.42	A	0.9794
978.7	10.22	0	A	0.9794
977.8	10.23	13.7	A	0.9794
959.5	10.42	5.47	A	0.9794
957.3	10.45	0	A	0.9794
949.1	10.54	0	A	0.9794
931.3	10.74	12.6	A	0.9794
929.1	10.76	12.1	A	0.9794
929	10.76	0	A	0.9794
927.2	10.79	0	A	0.9794
888.6	11.25	18.6	A	0.9794
879	11.38	0	A	0.9794
872.4	11.46	0.402	A	0.9794
871.4	11.48	0	A	0.9794
865.7	11.55	0	A	0.9794
863.6	11.58	8.59	A	0.9794
844.1	11.85	1.9	A	0.9794
818.4	12.22	0	A	0.9794
813.6	12.29	17.1	A	0.9794
771.4	12.96	0	A	0.9794
770	12.99	124	A	0.9794
768	13.02	0	A	0.9794
758.7	13.18	8.38	A	0.9794
755.4	13.24	0	A	0.9794
752.5	13.29	0	A	0.9794
739.1	13.53	0	A	0.9794
725.6	13.78	0.0015	A	0.9794
696.5	14.36	0	A	0.9794
683.8	14.62	0.704	A	0.9794
656.5	15.23	0	A	0.9794
650.9	15.36	0.863	A	0.9794
635	15.75	11.9	A	0.9794
626	15.98	0	A	0.9794
612.8	16.32	0	A	0.9794
606.8	16.48	5.25	A	0.9794
591.8	16.9	12.3	A	0.9794
574.7	17.4	5.75	A	0.9794
572	17.48	0	A	0.9794
568.6	17.59	32.8	A	0.9794
537.5	18.61	0	A	0.9794
532.8	18.77	0	A	0.9794
500.8	19.97	20.9	A	0.9794
496.5	20.14	0.0541	A	0.9794
487.5	20.51	2.78	A	0.9794
486.2	20.57	0	A	0.9794
474.9	21.06	0	A	0.9794
450.6	22.19	5.14	A	0.9794
445.9	22.43	0	A	0.9794
423.4	23.62	0	A	0.9794
411.9	24.28	18.1	A	0.9794
405.7	24.65	0	A	0.9794
378.8	26.4	3.65	A	0.9794
368.9	27.11	0.321	A	0.9794
319.4	31.31	0	A	0.9794
317.4	31.5	10.5	A	0.9794
307.4	32.53	0	A	0.9794
282.3	35.43	3.59	A	0.9794
262.9	38.03	0	A	0.9794
248.8	40.2	1.24	A	0.9794
246.2	40.61	0	A	0.9794
216.6	46.16	0.267	A	0.9794
171.1	58.45	0	A	0.9794
161.3	62.01	0	A	0.9794
151.2	66.12	0	A	0.9794
115.3	86.74	0.0852	A	0.9794
95.75	104.4	0.477	A	0.9794
90	111.1	0	A	0.9794
83.92	119.2	4.1	A	0.9794
58.29	171.6	0	A	0.9794
39.5	253.1	1.18	A	0.9794
14.35	697.1	0.0334	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