NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3138	3.186	0	?B	0.9597
3138	3.187	8.38	?A	0.9597
3138	3.187	8.38	?A	0.9597
3131	3.194	3.1	?A	0.9597
3131	3.194	3.1	?A	0.9597
3130	3.195	0	?B	0.9597
3116	3.209	0	?B	0.9597
3115	3.21	2.1	?A	0.9597
3115	3.21	2.1	?A	0.9597
3111	3.215	0.202	?A	0.9597
3111	3.215	0.202	?A	0.9597
3110	3.216	0	?B	0.9597
3100	3.225	0	?B	0.9597
3100	3.226	0.105	?A	0.9597
3100	3.226	0.105	?A	0.9597
3091	3.235	0.259	?A	0.9597
3091	3.235	0.259	?A	0.9597
3091	3.236	0	?B	0.9597
1589	6.293	8.95	?A	0.9691
1589	6.293	8.95	?A	0.9691
1578	6.339	1.28	?A	0.9691
1578	6.339	1.28	?A	0.9691
1561	6.405	0	?B	0.9691
1539	6.499	0	?B	0.9691
1533	6.525	5.7	?A	0.9691
1533	6.525	5.7	?A	0.9691
1524	6.561	0	?B	0.9691
1519	6.582	0	?B	0.9691
1479	6.763	15.2	?A	0.9691
1479	6.763	15.2	?A	0.9691
1478	6.767	0	?B	0.9691
1473	6.789	0	?B	0.9691
1468	6.812	8.6	?A	0.9691
1468	6.812	8.6	?A	0.9691
1454	6.877	0.142	?A	0.9691
1454	6.877	0.142	?A	0.9691
1420	7.042	18.5	?A	0.9691
1420	7.042	18.5	?A	0.9691
1415	7.067	0	?B	0.9691
1384	7.226	0	?B	0.9691
1377	7.264	6.75	?A	0.9691
1377	7.264	6.75	?A	0.9691
1369	7.302	210	?A	0.9691
1369	7.302	210	?A	0.9691
1340	7.46	523	?A	0.9691
1340	7.46	523	?A	0.9691
1339	7.47	0	?B	0.9691
1333	7.501	0	?B	0.9691
1324	7.551	0	?B	0.9691
1308	7.645	9.45	?A	0.9691
1308	7.645	9.45	?A	0.9691
1287	7.77	10.1	?A	0.9691
1287	7.77	10.1	?A	0.9691
1259	7.942	23.7	?A	0.9691
1259	7.942	23.7	?A	0.9691
1257	7.955	0	?B	0.9691
1249	8.006	0	?B	0.9691
1239	8.069	0	?B	0.9691
1206	8.294	200	?A	0.9691
1206	8.294	200	?A	0.9691
1185	8.437	0	?B	0.9691
1178	8.487	0	?B	0.9691
1160	8.622	0.189	?A	0.9691
1160	8.622	0.189	?A	0.9691
1124	8.893	302	?A	0.9691
1124	8.893	302	?A	0.9691
1115	8.967	433	?A	0.9691
1115	8.967	433	?A	0.9691
1114	8.98	0	?B	0.9691
1089	9.182	0	?B	0.9691
1061	9.428	13.6	?A	0.9794
1061	9.428	13.6	?A	0.9794
1051	9.511	0	?B	0.9794
1050	9.527	57.7	?A	0.9794
1050	9.527	57.7	?A	0.9794
1003	9.97	0	A₁"	0.9794
1002	9.98	0	E"	0.9794
1002	9.98	0	E"	0.9794
987.2	10.13	0	?B	0.9794
967.9	10.33	0	E"	0.9794
967.9	10.33	0	E"	0.9794
957.8	10.44	0	A₁"	0.9794
955.2	10.47	1.11	A₂"	0.9794
949.1	10.54	214	?A	0.9794
949.1	10.54	214	?A	0.9794
941.3	10.62	0	E"	0.9794
941.3	10.62	0	E"	0.9794
869.6	11.5	0.477	?A	0.9794
869.6	11.5	0.477	?A	0.9794
863.5	11.58	0	?B	0.9794
859.4	11.64	0	A₁"	0.9794
859	11.64	0	E"	0.9794
859	11.64	0	E"	0.9794
825.5	12.11	0	E"	0.9794
825.5	12.11	0	E"	0.9794
823.8	12.14	54.8	A₂"	0.9794
773.1	12.93	0	?B	0.9794
764.2	13.09	0	E"	0.9794
764.2	13.09	0	E"	0.9794
758.3	13.19	183	A₂"	0.9794
736.5	13.58	0	A₁"	0.9794
726.6	13.76	0	E"	0.9794
726.6	13.76	0	E"	0.9794
719.8	13.89	297	?A	0.9794
719.8	13.89	297	?A	0.9794
703.2	14.22	0	E"	0.9794
703.2	14.22	0	E"	0.9794
694.8	14.39	0	?B	0.9794
671.3	14.9	0	A₁"	0.9794
650.6	15.37	131	?A	0.9794
650.6	15.37	131	?A	0.9794
636.4	15.71	0	E"	0.9794
636.4	15.71	0	E"	0.9794
623.8	16.03	0	?B	0.9794
598.3	16.72	0	?B	0.9794
595.9	16.78	36.2	?A	0.9794
595.9	16.78	36.2	?A	0.9794
592.3	16.88	0	A₁"	0.9794
588.2	17	0.27	A₂"	0.9794
559.1	17.89	0.0843	?A	0.9794
559.1	17.89	0.0843	?A	0.9794
527.5	18.96	0	E"	0.9794
527.5	18.96	0	E"	0.9794
470.7	21.24	0	A₁"	0.9794
465	21.51	164	?A	0.9794
465	21.51	164	?A	0.9794
464.5	21.53	0	?B	0.9794
464	21.55	0	?B	0.9794
456.6	21.9	0	E"	0.9794
456.6	21.9	0	E"	0.9794
443.5	22.55	0	E"	0.9794
443.5	22.55	0	E"	0.9794
423	23.64	14.5	?A	0.9794
423	23.64	14.5	?A	0.9794
418.8	23.88	7.51	A₂"	0.9794
304.7	32.81	0	E"	0.9794
304.7	32.81	0	E"	0.9794
302.6	33.05	0	?B	0.9794
294.3	33.98	0	?B	0.9794
293.3	34.09	0	E"	0.9794
293.3	34.09	0	E"	0.9794
289.4	34.55	1.19	?A	0.9794
289.4	34.55	1.19	?A	0.9794
276	36.23	0	A₁"	0.9794
228.9	43.69	1.37	A₂"	0.9794
159.4	62.75	34.7	?A	0.9794
159.4	62.75	34.7	?A	0.9794
145.1	68.91	0	E"	0.9794
145.1	68.91	0	E"	0.9794
106.2	94.19	7.11	A₂"	0.9794
67.58	148	0	E"	0.9794
67.58	148	0	E"	0.9794
59.53	168	0	A₁"	0.9794
27.71	360.9	0.663	A₂"	0.9794
25.94	385.5	0	E"	0.9794
25.94	385.5	0	E"	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