NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3125	3.2	3.75	A'	0.9597
3125	3.2	1.73	A'	0.9597
3116	3.209	1.56	A'	0.9597
3111	3.214	0.943	A'	0.9597
3108	3.218	2.78	A'	0.9597
3107	3.219	8.63	A'	0.9597
3105	3.221	0.504	A'	0.9597
3102	3.223	1.21	A'	0.9597
3102	3.224	1.32	A'	0.9597
3099	3.227	0.0676	A'	0.9597
3091	3.235	0.531	A'	0.9597
3090	3.236	2.32	A'	0.9597
3090	3.236	0.295	A'	0.9597
3089	3.238	0.164	A'	0.9597
3085	3.241	0.834	A'	0.9597
3084	3.243	1.9	A'	0.9597
3082	3.244	0.305	A'	0.9597
3081	3.246	0.794	A'	0.9597
3081	3.246	0.0707	A'	0.9597
3078	3.249	0.231	A'	0.9597
1599	6.253	313	A'	0.9691
1592	6.282	6.86	A'	0.9691
1578	6.339	33.1	A'	0.9691
1561	6.405	386	A'	0.9691
1555	6.43	532	A'	0.9691
1551	6.445	270	A'	0.9691
1546	6.468	354	A'	0.9691
1536	6.509	83.1	A'	0.9691
1534	6.52	949	A'	0.9691
1519	6.585	15.6	A'	0.9691
1516	6.596	39.3	A'	0.9691
1505	6.646	145	A'	0.9691
1500	6.668	108	A'	0.9691
1488	6.72	50.1	A'	0.9691
1482	6.748	14.1	A'	0.9691
1456	6.867	60.6	A'	0.9691
1441	6.94	117	A'	0.9691
1431	6.986	190	A'	0.9691
1427	7.009	5.18	A'	0.9691
1425	7.019	3.43	A'	0.9691
1422	7.033	37	A'	0.9691
1401	7.139	380	A'	0.9691
1385	7.223	0.698	A'	0.9691
1367	7.316	48.6	A'	0.9691
1357	7.369	60.5	A'	0.9691
1351	7.404	821	A'	0.9691
1348	7.418	7.84	A'	0.9691
1336	7.487	358	A'	0.9691
1335	7.489	198	A'	0.9691
1314	7.612	196	A'	0.9691
1291	7.744	0.324	A'	0.9691
1281	7.808	541	A'	0.9691
1277	7.832	29.2	A'	0.9691
1269	7.88	72.6	A'	0.9691
1265	7.904	18.8	A'	0.9691
1254	7.975	39.7	A'	0.9691
1246	8.024	63.8	A'	0.9691
1239	8.07	11.3	A'	0.9691
1233	8.108	11.5	A'	0.9691
1225	8.164	311	A'	0.9691
1221	8.187	11.1	A'	0.9691
1202	8.318	38.8	A'	0.9691
1196	8.359	256	A'	0.9691
1186	8.434	12.4	A'	0.9691
1170	8.549	117	A'	0.9691
1162	8.609	38.2	A'	0.9691
1147	8.72	250	A'	0.9691
1139	8.78	43.4	A'	0.9691
1135	8.814	232	A'	0.9691
1114	8.976	71.6	A'	0.9691
1104	9.06	35.5	A'	0.9691
1076	9.298	45.1	A'	0.9794
1057	9.46	0.158	A'	0.9794
1044	9.58	162	A'	0.9794
1040	9.615	1.56	A'	0.9794
1002	9.975	0.0516	A"	0.9794
1002	9.98	0.137	A"	0.9794
980.8	10.2	1.25	A"	0.9794
977.2	10.23	20.8	A'	0.9794
975.3	10.25	2.06	A"	0.9794
971.4	10.29	0.291	A"	0.9794
961.7	10.4	0.496	A"	0.9794
960.1	10.42	1.37	A"	0.9794
951	10.51	0.373	A"	0.9794
946.5	10.57	0.14	A"	0.9794
919.2	10.88	2.95	A'	0.9794
903.3	11.07	14.5	A"	0.9794
895.4	11.17	33.7	A"	0.9794
883.7	11.32	2.2	A"	0.9794
882.6	11.33	20.6	A'	0.9794
875.7	11.42	0.242	A"	0.9794
873.5	11.45	29.1	A'	0.9794
860.5	11.62	35.8	A'	0.9794
848.1	11.79	7.7	A'	0.9794
841.4	11.88	25	A"	0.9794
836.1	11.96	4.16	A"	0.9794
831.3	12.03	7.21	A'	0.9794
830	12.05	10.8	A"	0.9794
824.9	12.12	55.8	A"	0.9794
819.2	12.21	5.18	A"	0.9794
778.9	12.84	0.38	A"	0.9794
768.2	13.02	14.2	A'	0.9794
761.6	13.13	25.3	A"	0.9794
759	13.18	3.82	A"	0.9794
758.2	13.19	38.5	A"	0.9794
752.2	13.29	7.29	A'	0.9794
743.8	13.44	3.88	A"	0.9794
730.4	13.69	1.69	A'	0.9794
712.5	14.04	3.88	A"	0.9794
708.2	14.12	10.5	A'	0.9794
689.5	14.5	0.446	A"	0.9794
680.7	14.69	0.3	A'	0.9794
661	15.13	10.2	A"	0.9794
632.3	15.82	1.31	A'	0.9794
605	16.53	9.02	A'	0.9794
598.3	16.71	0.3	A"	0.9794
574.9	17.4	193	A'	0.9794
557.8	17.93	1.15	A"	0.9794
544.6	18.36	0.676	A'	0.9794
536.7	18.63	0.736	A'	0.9794
519.1	19.26	19.6	A'	0.9794
511.5	19.55	65.9	A'	0.9794
510.8	19.58	0.098	A"	0.9794
501.2	19.95	0.0027	A"	0.9794
494.6	20.22	0.638	A"	0.9794
491.1	20.36	56.1	A'	0.9794
489.7	20.42	2.51	A"	0.9794
470.6	21.25	0.716	A'	0.9794
464.1	21.55	1.11	A"	0.9794
452.6	22.09	1.79	A'	0.9794
439.2	22.77	6.35	A'	0.9794
424	23.58	0.0523	A"	0.9794
415.6	24.06	48.5	A'	0.9794
414.7	24.12	7.1	A"	0.9794
388.1	25.76	3.43	A"	0.9794
367	27.25	8.17	A'	0.9794
364.8	27.41	0.248	A"	0.9794
348.6	28.68	1.51	A"	0.9794
297.9	33.56	4.76	A'	0.9794
288.6	34.65	1.12	A"	0.9794
263.2	38	0.7	A"	0.9794
250.2	39.97	0.442	A'	0.9794
226.9	44.07	4.69	A"	0.9794
218.6	45.76	6.14	A"	0.9794
176.4	56.69	0.0553	A"	0.9794
158	63.28	0.456	A'	0.9794
152.2	65.71	0.127	A"	0.9794
147.3	67.87	1.95	A'	0.9794
131.4	76.11	0.663	A"	0.9794
101.2	98.78	0.213	A"	0.9794
75.02	133.3	0.196	A"	0.9794
64.55	154.9	0.281	A'	0.9794
47.68	209.7	0.0683	A"	0.9794
46.25	216.2	0.0146	A"	0.9794
24.81	403.1	0.0176	A"	0.9794
17.34	576.6	0.768	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