NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.191	2.52	A'	0.9597
3123	3.202	3.24	A'	0.9597
3118	3.207	2.13	A'	0.9597
3111	3.214	0.558	A'	0.9597
3107	3.218	6.7	A'	0.9597
3106	3.22	1.81	A'	0.9597
3104	3.221	1.42	A'	0.9597
3103	3.223	0.399	A'	0.9597
3097	3.229	0.216	A'	0.9597
3096	3.23	0.16	A'	0.9597
3091	3.235	0.606	A'	0.9597
3083	3.243	2.89	A'	0.9597
3083	3.244	0.14	A'	0.9597
3082	3.245	0.278	A'	0.9597
3082	3.245	4.74	A'	0.9597
3081	3.245	0.679	A'	0.9597
3080	3.247	0.352	A'	0.9597
3079	3.248	0.115	A'	0.9597
3074	3.253	0.496	A'	0.9597
3073	3.254	0.127	A'	0.9597
1593	6.278	44.7	A'	0.9691
1584	6.313	35.4	A'	0.9691
1574	6.355	12.7	A'	0.9691
1568	6.377	119	A'	0.9691
1560	6.411	46.4	A'	0.9691
1553	6.437	471	A'	0.9691
1541	6.49	200	A'	0.9691
1539	6.496	900	A'	0.9691
1533	6.524	6.16	A'	0.9691
1524	6.561	280	A'	0.9691
1515	6.599	30.9	A'	0.9691
1501	6.661	34.5	A'	0.9691
1495	6.69	133	A'	0.9691
1487	6.724	32.8	A'	0.9691
1480	6.759	206	A'	0.9691
1461	6.846	53.8	A'	0.9691
1446	6.916	125	A'	0.9691
1441	6.938	30.9	A'	0.9691
1431	6.987	103	A'	0.9691
1427	7.007	33.6	A'	0.9691
1425	7.02	10.9	A'	0.9691
1392	7.185	226	A'	0.9691
1378	7.256	32.2	A'	0.9691
1374	7.276	79.9	A'	0.9691
1368	7.311	166	A'	0.9691
1354	7.386	189	A'	0.9691
1347	7.425	10.5	A'	0.9691
1332	7.508	1.32e+3	A'	0.9691
1329	7.523	426	A'	0.9691
1317	7.593	186	A'	0.9691
1296	7.714	21.3	A'	0.9691
1289	7.758	33.5	A'	0.9691
1276	7.835	13.8	A'	0.9691
1265	7.905	112	A'	0.9691
1262	7.927	225	A'	0.9691
1258	7.949	552	A'	0.9691
1253	7.982	11.8	A'	0.9691
1242	8.049	11.5	A'	0.9691
1235	8.095	516	A'	0.9691
1220	8.199	109	A'	0.9691
1219	8.206	51.6	A'	0.9691
1204	8.306	170	A'	0.9691
1189	8.414	14.7	A'	0.9691
1185	8.441	167	A'	0.9691
1174	8.517	30.3	A'	0.9691
1170	8.544	58.7	A'	0.9691
1165	8.581	22.9	A'	0.9691
1150	8.693	3.9	A'	0.9691
1131	8.841	174	A'	0.9691
1118	8.942	1.23	A'	0.9691
1091	9.164	44.2	A'	0.9691
1083	9.234	3.54	A'	0.9794
1054	9.492	55.4	A'	0.9794
1038	9.633	26.4	A'	0.9794
1015	9.855	5.33	A'	0.9794
1007	9.929	0.0036	A"	0.9794
1003	9.973	0.006	A"	0.9794
991.5	10.09	27	A'	0.9794
978	10.23	0.0073	A"	0.9794
974.1	10.27	1.85	A"	0.9794
970.8	10.3	4.45	A"	0.9794
967.3	10.34	0.337	A"	0.9794
963.6	10.38	0.0844	A"	0.9794
952.9	10.49	1.09	A"	0.9794
927.9	10.78	0.455	A'	0.9794
921.2	10.86	1.69	A"	0.9794
908.5	11.01	53.8	A"	0.9794
901.5	11.09	8.12	A"	0.9794
899.4	11.12	6.62	A'	0.9794
882.5	11.33	6.86	A"	0.9794
871.5	11.47	16	A'	0.9794
866.1	11.55	5.33	A"	0.9794
860.7	11.62	9.59	A"	0.9794
859.7	11.63	26.3	A'	0.9794
839.9	11.91	19.6	A'	0.9794
833.4	12	1.12	A"	0.9794
830.3	12.04	23.9	A"	0.9794
824.4	12.13	4.2	A"	0.9794
815.3	12.27	22	A"	0.9794
802	12.47	2.04	A'	0.9794
791.4	12.64	1.81	A'	0.9794
774.6	12.91	2.58	A"	0.9794
763.6	13.1	3.42	A"	0.9794
756.1	13.23	51.1	A"	0.9794
753.9	13.27	20.7	A"	0.9794
733.4	13.63	2.68	A"	0.9794
730.9	13.68	0.961	A'	0.9794
724.1	13.81	0.213	A'	0.9794
719.4	13.9	13	A"	0.9794
704.7	14.19	0.232	A"	0.9794
697.1	14.35	0.922	A'	0.9794
680.5	14.7	26.7	A'	0.9794
656	15.24	0.216	A"	0.9794
654.2	15.29	23.6	A'	0.9794
610.8	16.37	9.38	A'	0.9794
604.3	16.55	0.145	A"	0.9794
594.4	16.82	1.99	A'	0.9794
562	17.79	0.384	A"	0.9794
550.8	18.15	31.3	A'	0.9794
540.3	18.51	37.5	A'	0.9794
530.1	18.86	4.43	A'	0.9794
523.4	19.1	1.27	A"	0.9794
509.5	19.63	0.0193	A"	0.9794
508.5	19.67	11.3	A'	0.9794
500.7	19.97	0.801	A"	0.9794
490.9	20.37	4.12	A'	0.9794
483.8	20.67	6.43	A'	0.9794
466.7	21.43	1.23	A"	0.9794
458.2	21.82	8.33	A'	0.9794
451.7	22.14	0.773	A"	0.9794
434.9	22.99	14.8	A"	0.9794
434.9	22.99	10.2	A'	0.9794
424.2	23.57	2.11	A"	0.9794
404.7	24.71	24.3	A'	0.9794
393.3	25.42	0.104	A"	0.9794
377.1	26.52	2.22	A"	0.9794
339	29.5	0.49	A'	0.9794
329.9	30.32	6.45	A"	0.9794
298	33.56	0.158	A"	0.9794
283.1	35.32	2.41	A'	0.9794
270.5	36.96	0.53	A"	0.9794
254.3	39.33	0.84	A'	0.9794
239.9	41.69	0.565	A"	0.9794
212.2	47.12	0.0175	A"	0.9794
192.9	51.83	2.18	A"	0.9794
178.5	56.01	1.83	A'	0.9794
144.3	69.3	0.9	A"	0.9794
133.8	74.74	0.291	A'	0.9794
130.6	76.58	0.956	A"	0.9794
97.84	102.2	0.945	A"	0.9794
88.2	113.4	0.0028	A"	0.9794
67.27	148.7	0.712	A"	0.9794
59.8	167.2	0.248	A'	0.9794
41.44	241.3	0.0649	A"	0.9794
22.68	440.8	0.0021	A"	0.9794
15.25	655.8	0.625	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