NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.191	17.7	A	0.9597
3133	3.192	15.8	A	0.9597
3099	3.227	113	A	0.9597
3097	3.229	112	A	0.9597
3097	3.229	57.4	A	0.9597
3095	3.231	68.2	A	0.9597
3091	3.235	19.3	A	0.9597
3091	3.235	11.4	A	0.9597
3090	3.236	12.6	A	0.9597
3085	3.242	17	A	0.9597
3082	3.245	2.93	A	0.9597
3078	3.249	1.78	A	0.9597
3078	3.249	11.9	A	0.9597
3074	3.253	0.418	A	0.9597
3067	3.261	7.63	A	0.9597
3065	3.263	3.35	A	0.9597
3060	3.268	72.4	A	0.9597
3057	3.271	72.7	A	0.9597
3055	3.273	78.1	A	0.9597
3047	3.282	34	A	0.9597
3043	3.286	4.54	A	0.9597
3040	3.29	25.3	A	0.9597
3040	3.29	64.1	A	0.9597
3039	3.291	18.1	A	0.9597
1610	6.211	7.32	A	0.9691
1607	6.223	2.54	A	0.9691
1605	6.23	4.45	A	0.9691
1596	6.266	9.29	A	0.9691
1592	6.283	142	A	0.9691
1584	6.313	356	A	0.9691
1580	6.329	121	A	0.9691
1575	6.35	10.6	A	0.9691
1573	6.355	172	A	0.9691
1568	6.376	159	A	0.9691
1568	6.38	28.8	A	0.9691
1545	6.474	102	A	0.9691
1537	6.504	493	A	0.9691
1534	6.52	11.5	A	0.9691
1523	6.565	160	A	0.9691
1517	6.593	10.2	A	0.9691
1510	6.622	28.3	A	0.9691
1498	6.677	39.3	A	0.9691
1486	6.729	61.5	A	0.9691
1485	6.735	45.2	A	0.9691
1476	6.775	8.27	A	0.9691
1472	6.792	84.4	A	0.9691
1466	6.821	18.4	A	0.9691
1463	6.836	16.6	A	0.9691
1457	6.862	121	A	0.9691
1452	6.885	78.9	A	0.9691
1443	6.932	187	A	0.9691
1441	6.941	19.2	A	0.9691
1427	7.006	30.6	A	0.9691
1411	7.087	64.8	A	0.9691
1408	7.1	243	A	0.9691
1400	7.145	21.5	A	0.9691
1380	7.249	33.5	A	0.9691
1375	7.273	19.7	A	0.9691
1371	7.292	19.9	A	0.9691
1363	7.338	109	A	0.9691
1356	7.374	25.5	A	0.9691
1353	7.389	75.1	A	0.9691
1345	7.436	133	A	0.9691
1340	7.464	27.6	A	0.9691
1339	7.468	24.1	A	0.9691
1332	7.509	33.4	A	0.9691
1328	7.532	54.2	A	0.9691
1321	7.569	0.259	A	0.9691
1316	7.597	154	A	0.9691
1313	7.617	123	A	0.9691
1310	7.631	53.3	A	0.9691
1309	7.637	44.2	A	0.9691
1300	7.69	876	A	0.9691
1286	7.774	286	A	0.9691
1278	7.825	318	A	0.9691
1275	7.842	2.57	A	0.9691
1270	7.871	49	A	0.9691
1265	7.908	249	A	0.9691
1255	7.967	51.7	A	0.9691
1252	7.989	8.54	A	0.9691
1240	8.066	56.1	A	0.9691
1238	8.08	6.75	A	0.9691
1231	8.125	617	A	0.9691
1225	8.165	269	A	0.9691
1207	8.283	177	A	0.9691
1204	8.305	45.2	A	0.9691
1186	8.432	33.3	A	0.9691
1182	8.461	11.5	A	0.9691
1180	8.473	158	A	0.9691
1168	8.562	6.28	A	0.9691
1163	8.595	1.9	A	0.9691
1157	8.643	73.6	A	0.9691
1153	8.67	65.6	A	0.9691
1149	8.706	6	A	0.9691
1132	8.832	0.961	A	0.9691
1122	8.915	4.55	A	0.9691
1119	8.936	8.76	A	0.9691
1111	9.004	90.1	A	0.9691
1101	9.083	10.9	A	0.9691
1092	9.158	24	A	0.9691
1089	9.18	3.56	A	0.9691
1087	9.196	11.9	A	0.9794
1066	9.377	36.4	A	0.9794
1063	9.405	7	A	0.9794
1053	9.498	62.2	A	0.9794
1050	9.523	10.4	A	0.9794
1042	9.598	20.8	A	0.9794
1036	9.657	54.9	A	0.9794
997.2	10.03	1.16	A	0.9794
995.4	10.05	2.78	A	0.9794
987.1	10.13	5.23	A	0.9794
938.2	10.66	0.0085	A	0.9794
930.6	10.75	0.0044	A	0.9794
928.4	10.77	4.49	A	0.9794
928.3	10.77	0.549	A	0.9794
911.2	10.97	1.55	A	0.9794
906.5	11.03	0.736	A	0.9794
899.7	11.11	0.0752	A	0.9794
898	11.14	28.3	A	0.9794
895	11.17	0.592	A	0.9794
893.2	11.2	1.91	A	0.9794
891.3	11.22	21.2	A	0.9794
872.5	11.46	0.788	A	0.9794
862.9	11.59	22.1	A	0.9794
858.2	11.65	1.02	A	0.9794
856.2	11.68	0.505	A	0.9794
845.8	11.82	26.9	A	0.9794
836.9	11.95	0.15	A	0.9794
829.9	12.05	0.427	A	0.9794
826.1	12.1	0.184	A	0.9794
816.1	12.25	3.51	A	0.9794
814.4	12.28	28	A	0.9794
798.2	12.53	6.36	A	0.9794
798	12.53	4.64	A	0.9794
780.8	12.81	2.79	A	0.9794
777.6	12.86	3.34	A	0.9794
772.5	12.94	0.0926	A	0.9794
769.2	13	8.81	A	0.9794
763	13.11	1.41	A	0.9794
762.6	13.11	96	A	0.9794
758.8	13.18	0.883	A	0.9794
748.5	13.36	56.4	A	0.9794
744.7	13.43	0.675	A	0.9794
743.6	13.45	0.0032	A	0.9794
743	13.46	77.3	A	0.9794
737.9	13.55	1.5	A	0.9794
730.4	13.69	0.1	A	0.9794
723.1	13.83	7.67	A	0.9794
718.4	13.92	8.02	A	0.9794
715.2	13.98	1.32	A	0.9794
714.8	13.99	3.2	A	0.9794
707.3	14.14	1.19	A	0.9794
704.5	14.19	2.87	A	0.9794
701.9	14.25	0.437	A	0.9794
696.8	14.35	0.964	A	0.9794
683.4	14.63	0.927	A	0.9794
681.6	14.67	1.78	A	0.9794
670.2	14.92	0.617	A	0.9794
666.7	15	0.805	A	0.9794
660	15.15	3.74	A	0.9794
650.9	15.36	0.0945	A	0.9794
641.7	15.58	2.05	A	0.9794
630.8	15.85	0.24	A	0.9794
628.1	15.92	2.96	A	0.9794
621.7	16.08	0.805	A	0.9794
615.8	16.24	4.44	A	0.9794
611.6	16.35	0.185	A	0.9794
607.4	16.46	13.9	A	0.9794
602	16.61	0.492	A	0.9794
593	16.86	0.322	A	0.9794
588.4	17	6.87	A	0.9794
580.9	17.21	0.293	A	0.9794
567.3	17.63	8.14	A	0.9794
564.4	17.72	0.963	A	0.9794
560	17.86	6.46	A	0.9794
552.2	18.11	0.392	A	0.9794
542.6	18.43	13.6	A	0.9794
538.8	18.56	1.83	A	0.9794
534.3	18.72	2.23	A	0.9794
520	19.23	1.56	A	0.9794
506.8	19.73	0.952	A	0.9794
504.7	19.81	0.611	A	0.9794
493.2	20.28	2.39	A	0.9794
485.6	20.59	3.95	A	0.9794
482.6	20.72	0.275	A	0.9794
477.1	20.96	0.837	A	0.9794
471.8	21.2	0.151	A	0.9794
462.9	21.6	1.02	A	0.9794
457.7	21.85	0.0578	A	0.9794
443.3	22.56	3.41	A	0.9794
438.7	22.79	2.22	A	0.9794
431.7	23.16	14	A	0.9794
429.9	23.26	17.5	A	0.9794
399.2	25.05	5.54	A	0.9794
393.4	25.42	0.699	A	0.9794
380.7	26.27	0.323	A	0.9794
368.3	27.15	12	A	0.9794
334.4	29.91	0.539	A	0.9794
326.3	30.65	2.13	A	0.9794
314.6	31.79	4.07	A	0.9794
312.1	32.04	18	A	0.9794
306.1	32.67	0.511	A	0.9794
297.2	33.64	0.914	A	0.9794
295.1	33.88	0.126	A	0.9794
289.2	34.58	1.1	A	0.9794
286.7	34.88	0.289	A	0.9794
277.3	36.06	0.287	A	0.9794
260.4	38.4	2.3	A	0.9794
236.9	42.22	0.145	A	0.9794
219.9	45.48	3.02	A	0.9794
191.1	52.33	0.236	A	0.9794
184.2	54.29	1.25	A	0.9794
173.3	57.71	0.114	A	0.9794
159.1	62.86	0.0842	A	0.9794
147	68.03	0.446	A	0.9794
137.4	72.8	0.343	A	0.9794
116.4	85.89	0.388	A	0.9794
112.3	89.07	0.214	A	0.9794
98.72	101.3	1.22	A	0.9794
85.95	116.3	0.0719	A	0.9794
72.53	137.9	0.0101	A	0.9794
70.38	142.1	0.235	A	0.9794
58.37	171.3	0.0098	A	0.9794
53.35	187.4	0.202	A	0.9794
24.04	415.9	0.0368	A	0.9794
19.7	507.7	0.0161	A	0.9794
16.29	614	0.0146	A	0.9794
6.299	1588	0.0322	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