NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	2.6	A'	0.9597
3117	3.208	2.37	A'	0.9597
3109	3.216	0.174	A'	0.9597
3107	3.219	0.0318	A'	0.9597
3106	3.219	8.18	A'	0.9597
3106	3.22	1.21	A'	0.9597
3102	3.224	2.05	A'	0.9597
3096	3.23	0.127	A'	0.9597
3094	3.232	0.832	A'	0.9597
3091	3.235	0.569	A'	0.9597
3090	3.236	3.57	A'	0.9597
3089	3.238	0.0682	A'	0.9597
3085	3.241	0.858	A'	0.9597
3084	3.242	0.0516	A'	0.9597
3084	3.243	2.36	A'	0.9597
3082	3.245	0.128	A'	0.9597
3082	3.245	0.551	A'	0.9597
3080	3.247	0.658	A'	0.9597
3077	3.25	0.278	A'	0.9597
3073	3.254	0.212	A'	0.9597
1599	6.254	241	A'	0.9691
1584	6.313	103	A'	0.9691
1574	6.353	64.6	A'	0.9691
1562	6.402	142	A'	0.9691
1558	6.417	131	A'	0.9691
1558	6.419	30.6	A'	0.9691
1543	6.48	84.4	A'	0.9691
1539	6.497	607	A'	0.9691
1533	6.522	443	A'	0.9691
1519	6.584	10.1	A'	0.9691
1510	6.621	21.1	A'	0.9691
1509	6.629	63.9	A'	0.9691
1498	6.676	3.1	A'	0.9691
1487	6.725	22.3	A'	0.9691
1479	6.762	4.14	A'	0.9691
1460	6.848	124	A'	0.9691
1446	6.915	7.21	A'	0.9691
1439	6.947	229	A'	0.9691
1428	7.003	24.7	A'	0.9691
1426	7.013	5.1	A'	0.9691
1425	7.019	0.818	A'	0.9691
1399	7.147	32.1	A'	0.9691
1386	7.215	5.8	A'	0.9691
1379	7.251	19.1	A'	0.9691
1363	7.338	384	A'	0.9691
1354	7.388	217	A'	0.9691
1348	7.419	956	A'	0.9691
1339	7.468	943	A'	0.9691
1336	7.487	42	A'	0.9691
1310	7.635	1.62	A'	0.9691
1293	7.736	28	A'	0.9691
1290	7.753	14.9	A'	0.9691
1281	7.809	55.4	A'	0.9691
1271	7.868	3.86	A'	0.9691
1269	7.883	22	A'	0.9691
1256	7.963	5.53	A'	0.9691
1241	8.056	71.6	A'	0.9691
1238	8.08	104	A'	0.9691
1230	8.129	33.9	A'	0.9691
1225	8.163	7.21	A'	0.9691
1220	8.199	334	A'	0.9691
1203	8.311	55.4	A'	0.9691
1195	8.367	106	A'	0.9691
1187	8.424	61.8	A'	0.9691
1183	8.452	27.4	A'	0.9691
1169	8.552	3.63	A'	0.9691
1166	8.576	5.3	A'	0.9691
1144	8.741	120	A'	0.9691
1140	8.771	153	A'	0.9691
1115	8.97	10.3	A'	0.9691
1104	9.054	19.8	A'	0.9691
1079	9.264	13.4	A'	0.9794
1042	9.594	2.04	A'	0.9794
1039	9.627	32	A'	0.9794
1032	9.691	16.2	A'	0.9794
1007	9.927	0.0031	A"	0.9794
1002	9.977	0.0733	A"	0.9794
981.1	10.19	1.53	A"	0.9794
976.1	10.24	3.35	A"	0.9794
972.2	10.29	1.01	A"	0.9794
968.2	10.33	1.02	A'	0.9794
962.8	10.39	1.03	A"	0.9794
959.8	10.42	1.11	A"	0.9794
952.9	10.49	0.0216	A"	0.9794
922.1	10.84	6.66	A"	0.9794
920.4	10.86	1.54	A'	0.9794
904	11.06	40.3	A"	0.9794
901.8	11.09	9.11	A"	0.9794
894.9	11.17	25.7	A"	0.9794
894	11.19	0.835	A'	0.9794
874.3	11.44	0.0679	A"	0.9794
873.7	11.45	13.6	A'	0.9794
865.8	11.55	13.7	A'	0.9794
864.7	11.56	0.0023	A"	0.9794
843	11.86	27.6	A'	0.9794
835.6	11.97	3.64	A"	0.9794
828.5	12.07	29.3	A"	0.9794
823.3	12.15	23.4	A"	0.9794
816.7	12.24	7.23	A"	0.9794
794.3	12.59	5.2	A'	0.9794
776.9	12.87	1.08	A"	0.9794
769.7	12.99	5.78	A'	0.9794
760.9	13.14	5.89	A"	0.9794
759	13.18	21.6	A"	0.9794
756	13.23	42.5	A"	0.9794
750.4	13.33	18.5	A'	0.9794
733.7	13.63	3.07	A"	0.9794
728	13.74	2.82	A"	0.9794
727.9	13.74	0.0659	A'	0.9794
709.6	14.09	7.94	A'	0.9794
694.1	14.41	5.75	A"	0.9794
692.9	14.43	27.3	A'	0.9794
663.6	15.07	2.94	A"	0.9794
637	15.7	6.14	A'	0.9794
611.7	16.35	0.951	A'	0.9794
598.4	16.71	12.3	A'	0.9794
597.3	16.74	1.52	A"	0.9794
565.4	17.69	5.25	A'	0.9794
564.1	17.73	0.209	A"	0.9794
540.8	18.49	0.295	A'	0.9794
516.3	19.37	9.93	A'	0.9794
515.4	19.4	0.438	A"	0.9794
510.1	19.6	79.2	A'	0.9794
507.6	19.7	0.182	A"	0.9794
499.2	20.03	0.0037	A"	0.9794
496.5	20.14	31.9	A'	0.9794
489	20.45	1.25	A"	0.9794
477.9	20.93	0.684	A'	0.9794
443.3	22.56	1.12	A'	0.9794
441.8	22.63	0.168	A"	0.9794
436.2	22.93	52.3	A'	0.9794
433.7	23.06	11.7	A"	0.9794
416	24.04	7.12	A"	0.9794
399.5	25.03	11.7	A'	0.9794
395	25.32	4.95	A"	0.9794
379.3	26.37	0.633	A"	0.9794
361.3	27.68	5.94	A'	0.9794
342.6	29.19	0.0114	A"	0.9794
302.5	33.06	0.0882	A'	0.9794
291.8	34.27	1.13	A"	0.9794
273.4	36.58	0.323	A"	0.9794
235.8	42.41	2.06	A"	0.9794
231	43.3	0.907	A'	0.9794
217.5	45.98	0.702	A"	0.9794
199.7	50.07	3.99	A"	0.9794
173.8	57.55	0.133	A'	0.9794
151.1	66.16	0.126	A"	0.9794
137	73.01	0.124	A"	0.9794
133.1	75.16	0.917	A'	0.9794
101.6	98.47	0.851	A"	0.9794
80.88	123.6	0.22	A"	0.9794
61.95	161.4	0.256	A'	0.9794
61.86	161.7	0.0444	A"	0.9794
44.33	225.6	0.076	A"	0.9794
24.69	405	0.217	A"	0.9794
17.56	569.5	0.608	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