NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3132	3.193	1.6	A'	0.9597
3126	3.199	6.89	A'	0.9597
3122	3.203	8.11	A'	0.9597
3107	3.218	1.05	A'	0.9597
3107	3.219	2.9	A'	0.9597
3105	3.22	0.764	A'	0.9597
3104	3.222	0.67	A'	0.9597
3100	3.226	0.379	A'	0.9597
3097	3.229	0.016	A'	0.9597
3096	3.23	1.49	A'	0.9597
3096	3.23	0.0037	A'	0.9597
3092	3.234	0.588	A'	0.9597
3088	3.238	0.532	A'	0.9597
3086	3.24	0.251	A'	0.9597
3083	3.243	3.07	A'	0.9597
3083	3.244	0.0733	A'	0.9597
3081	3.246	0.37	A'	0.9597
3080	3.247	0.63	A'	0.9597
3073	3.254	0.441	A'	0.9597
3070	3.258	0.504	A'	0.9597
1600	6.25	171	A'	0.9691
1597	6.262	161	A'	0.9691
1578	6.336	63.9	A'	0.9691
1558	6.416	154	A'	0.9691
1552	6.444	31.7	A'	0.9691
1547	6.463	103	A'	0.9691
1542	6.483	56.3	A'	0.9691
1536	6.509	18.3	A'	0.9691
1530	6.534	113	A'	0.9691
1520	6.579	233	A'	0.9691
1510	6.622	0.423	A'	0.9691
1507	6.636	267	A'	0.9691
1499	6.671	25.7	A'	0.9691
1478	6.764	63	A'	0.9691
1466	6.822	70.4	A'	0.9691
1453	6.88	33.3	A'	0.9691
1443	6.929	147	A'	0.9691
1435	6.966	81.2	A'	0.9691
1430	6.995	21	A'	0.9691
1425	7.019	6.77	A'	0.9691
1419	7.046	135	A'	0.9691
1403	7.127	163	A'	0.9691
1378	7.257	36.8	A'	0.9691
1369	7.303	571	A'	0.9691
1366	7.322	22.9	A'	0.9691
1354	7.384	338	A'	0.9691
1346	7.43	74	A'	0.9691
1334	7.496	45.1	A'	0.9691
1324	7.552	321	A'	0.9691
1319	7.583	20.9	A'	0.9691
1306	7.659	8.83	A'	0.9691
1291	7.746	16.4	A'	0.9691
1276	7.837	10.5	A'	0.9691
1273	7.854	56.2	A'	0.9691
1270	7.876	200	A'	0.9691
1254	7.972	12.7	A'	0.9691
1244	8.042	107	A'	0.9691
1235	8.095	45.7	A'	0.9691
1219	8.202	26.5	A'	0.9691
1215	8.233	24.6	A'	0.9691
1205	8.3	44.1	A'	0.9691
1194	8.377	138	A'	0.9691
1190	8.402	284	A'	0.9691
1180	8.474	28.9	A'	0.9691
1177	8.495	6.96	A'	0.9691
1169	8.553	8.14	A'	0.9691
1159	8.625	16.5	A'	0.9691
1133	8.825	261	A'	0.9691
1121	8.918	8.62	A'	0.9691
1114	8.978	6.54	A'	0.9691
1104	9.058	47.4	A'	0.9691
1062	9.417	6.35	A'	0.9794
1043	9.59	0.463	A'	0.9794
1034	9.669	13.6	A'	0.9794
1031	9.701	4.82	A'	0.9794
1009	9.913	0.0004	A"	0.9794
1008	9.919	44.5	A'	0.9794
1002	9.983	0.0499	A"	0.9794
996.6	10.03	0.0038	A"	0.9794
980.4	10.2	0.983	A"	0.9794
974.4	10.26	4.37	A"	0.9794
959.6	10.42	1.95	A"	0.9794
948.8	10.54	2.39	A"	0.9794
948.7	10.54	5.93	A'	0.9794
929.5	10.76	0.0233	A"	0.9794
919.9	10.87	40.5	A"	0.9794
907	11.03	1.01	A'	0.9794
902.4	11.08	1.47	A'	0.9794
892.9	11.2	28	A"	0.9794
884.9	11.3	0.555	A"	0.9794
873	11.45	5.1	A'	0.9794
872	11.47	5.38	A"	0.9794
868.6	11.51	3.19	A"	0.9794
859.6	11.63	0.0004	A"	0.9794
854.6	11.7	0.0873	A"	0.9794
847	11.81	1.3	A"	0.9794
840.8	11.89	8.05	A'	0.9794
828.6	12.07	15.1	A"	0.9794
773	12.94	0.116	A'	0.9794
767.1	13.04	10.5	A"	0.9794
760.6	13.15	10.4	A"	0.9794
757.6	13.2	72.1	A"	0.9794
757	13.21	8.27	A'	0.9794
756.8	13.21	26	A"	0.9794
750.3	13.33	21	A'	0.9794
749.3	13.35	0.0006	A"	0.9794
740.5	13.51	0.0097	A"	0.9794
718.9	13.91	14.5	A'	0.9794
714.4	14	0.722	A"	0.9794
702.7	14.23	0.0023	A"	0.9794
696.7	14.35	10.1	A'	0.9794
687.9	14.54	6.5	A'	0.9794
673.8	14.84	3.26	A"	0.9794
643.6	15.54	9.53	A"	0.9794
630.6	15.86	10.1	A'	0.9794
618.1	16.18	0.133	A'	0.9794
608.3	16.44	30.2	A'	0.9794
592	16.89	39.8	A'	0.9794
572.9	17.46	7.12	A'	0.9794
536.8	18.63	17	A'	0.9794
532.2	18.79	0.263	A"	0.9794
513.4	19.48	27.5	A'	0.9794
512.2	19.52	0.175	A"	0.9794
503.8	19.85	0.0245	A"	0.9794
488.8	20.46	0.895	A"	0.9794
477.3	20.95	22.8	A'	0.9794
472.7	21.16	1.87	A'	0.9794
470.8	21.24	6.03	A'	0.9794
458.8	21.8	4.06	A"	0.9794
449.3	22.26	2.57	A"	0.9794
431.8	23.16	5.46	A"	0.9794
421.3	23.74	9.37	A"	0.9794
408.4	24.49	3.06	A'	0.9794
402.3	24.86	3.15	A"	0.9794
394.3	25.36	0.19	A"	0.9794
385.2	25.96	2.26	A'	0.9794
338.4	29.55	0.826	A'	0.9794
327.9	30.5	1.01	A"	0.9794
307.7	32.5	0.0204	A"	0.9794
297.1	33.66	0	A"	0.9794
251.3	39.79	2.71	A'	0.9794
237.2	42.16	1.71	A"	0.9794
219.9	45.48	0.298	A'	0.9794
210.6	47.48	2.25	A"	0.9794
191	52.36	5.52	A'	0.9794
173.6	57.6	0.902	A"	0.9794
148.2	67.49	0.283	A"	0.9794
137.5	72.72	0.665	A'	0.9794
124	80.64	0.0659	A"	0.9794
107.8	92.73	0.399	A"	0.9794
69.01	144.9	0.0085	A"	0.9794
63.23	158.2	0.0723	A'	0.9794
49.32	202.8	0.202	A"	0.9794
39.28	254.6	1.56	A"	0.9794
20.21	494.9	0.186	A"	0.9794
14.67	681.5	0.0906	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