NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.208	2.06	A'	0.9597
3115	3.21	2.69	A'	0.9597
3106	3.22	1.51	A'	0.9597
3105	3.221	3.33	A'	0.9597
3096	3.23	1.47	A'	0.9597
3096	3.23	0.22	A'	0.9597
3095	3.231	1.32	A'	0.9597
3094	3.232	0.57	A'	0.9597
3094	3.232	2.2	A'	0.9597
3091	3.235	0.513	A'	0.9597
3083	3.243	2.48	A'	0.9597
3083	3.244	2.5	A'	0.9597
3082	3.244	0.394	A'	0.9597
3082	3.245	0.0858	A'	0.9597
3079	3.247	0.619	A'	0.9597
3079	3.248	0.931	A'	0.9597
3078	3.249	0.242	A'	0.9597
3078	3.249	2.81	A'	0.9597
3073	3.254	0.386	A'	0.9597
3073	3.255	0.332	A'	0.9597
1594	6.273	318	A'	0.9691
1586	6.306	5.85	A'	0.9691
1573	6.357	84.7	A'	0.9691
1566	6.387	331	A'	0.9691
1561	6.406	87.6	A'	0.9691
1555	6.431	187	A'	0.9691
1542	6.485	252	A'	0.9691
1541	6.488	13.4	A'	0.9691
1527	6.547	276	A'	0.9691
1523	6.566	163	A'	0.9691
1517	6.591	0.867	A'	0.9691
1499	6.67	22.2	A'	0.9691
1491	6.706	3.37	A'	0.9691
1486	6.731	50.6	A'	0.9691
1477	6.77	202	A'	0.9691
1467	6.818	102	A'	0.9691
1448	6.908	32.4	A'	0.9691
1441	6.939	107	A'	0.9691
1431	6.989	30.5	A'	0.9691
1427	7.01	10.4	A'	0.9691
1423	7.026	10.4	A'	0.9691
1395	7.17	43.1	A'	0.9691
1385	7.218	141	A'	0.9691
1375	7.275	193	A'	0.9691
1367	7.313	151	A'	0.9691
1363	7.336	62.5	A'	0.9691
1348	7.419	426	A'	0.9691
1335	7.49	251	A'	0.9691
1331	7.514	1.92e+3	A'	0.9691
1310	7.631	76.7	A'	0.9691
1305	7.661	249	A'	0.9691
1288	7.764	134	A'	0.9691
1281	7.806	12.8	A'	0.9691
1275	7.842	4.4	A'	0.9691
1272	7.864	11	A'	0.9691
1261	7.933	16.5	A'	0.9691
1257	7.956	6.8	A'	0.9691
1236	8.091	540	A'	0.9691
1225	8.166	58.2	A'	0.9691
1219	8.203	179	A'	0.9691
1209	8.272	125	A'	0.9691
1203	8.314	323	A'	0.9691
1193	8.385	10.4	A'	0.9691
1188	8.419	96.9	A'	0.9691
1183	8.454	39.8	A'	0.9691
1170	8.549	33.3	A'	0.9691
1167	8.567	18.4	A'	0.9691
1164	8.589	21	A'	0.9691
1130	8.853	39.6	A'	0.9691
1120	8.926	0.165	A'	0.9691
1102	9.074	33.3	A'	0.9691
1087	9.199	47.4	A'	0.9794
1039	9.628	15.1	A'	0.9794
1038	9.635	25.5	A'	0.9794
1017	9.829	2.26	A'	0.9794
1006	9.937	0.0067	A"	0.9794
1006	9.944	0.0256	A"	0.9794
982	10.18	0.124	A"	0.9794
974.1	10.27	1.07	A"	0.9794
970.8	10.3	6.53	A"	0.9794
969.9	10.31	1.11	A"	0.9794
966.1	10.35	0.01	A"	0.9794
955.7	10.46	5.17	A'	0.9794
923.7	10.83	11.9	A"	0.9794
921.2	10.85	1.87	A"	0.9794
917.1	10.9	5.83	A'	0.9794
908.2	11.01	65.6	A"	0.9794
902.2	11.08	21.6	A"	0.9794
896	11.16	1.87	A'	0.9794
891.5	11.22	0.0033	A"	0.9794
881.6	11.34	14.1	A"	0.9794
880.1	11.36	6.08	A'	0.9794
865.1	11.56	0.0976	A"	0.9794
864.1	11.57	0.0561	A"	0.9794
845	11.83	15.9	A'	0.9794
837	11.95	1.78	A'	0.9794
827.9	12.08	6.42	A"	0.9794
821.5	12.17	5.13	A"	0.9794
813.9	12.29	9.78	A"	0.9794
793.7	12.6	0.849	A'	0.9794
788.9	12.68	16.6	A'	0.9794
771.9	12.96	1.72	A"	0.9794
759.7	13.16	9.05	A"	0.9794
756	13.23	54.5	A"	0.9794
755.4	13.24	15.3	A"	0.9794
744.6	13.43	0.846	A'	0.9794
736.2	13.58	0.75	A"	0.9794
732.1	13.66	0.827	A"	0.9794
721.5	13.86	0.452	A'	0.9794
708.5	14.11	5.34	A"	0.9794
701.5	14.26	0.028	A'	0.9794
680.2	14.7	0.115	A'	0.9794
659.5	15.16	1.81	A"	0.9794
656.9	15.22	3.77	A'	0.9794
614	16.29	1.69	A'	0.9794
609.7	16.4	0.8	A'	0.9794
606.3	16.49	1.09	A"	0.9794
588.4	17	21.6	A'	0.9794
561.3	17.82	0.0214	A"	0.9794
547	18.28	0.876	A'	0.9794
539.1	18.55	2.14	A'	0.9794
517.9	19.31	0.0848	A"	0.9794
512.7	19.5	0.0466	A"	0.9794
512.7	19.5	52.1	A'	0.9794
506.2	19.76	1.11	A"	0.9794
490.9	20.37	0.663	A'	0.9794
480.1	20.83	21.6	A'	0.9794
468.6	21.34	0.929	A"	0.9794
438.4	22.81	14.6	A"	0.9794
434.9	22.99	12.1	A"	0.9794
433.1	23.09	5.64	A'	0.9794
417.1	23.97	4.23	A"	0.9794
408.2	24.5	3.64	A'	0.9794
398.4	25.1	0.0196	A"	0.9794
392.4	25.49	7.5	A'	0.9794
386.9	25.85	0.223	A"	0.9794
349.5	28.61	4.39	A'	0.9794
342.9	29.16	2.15	A"	0.9794
304.7	32.82	8.09	A'	0.9794
304.4	32.85	0.511	A"	0.9794
272	36.77	0.108	A"	0.9794
244.7	40.87	0.588	A"	0.9794
240.1	41.64	0.347	A'	0.9794
227.5	43.96	0.0204	A"	0.9794
209.4	47.76	0.303	A"	0.9794
163.6	61.13	0.0374	A'	0.9794
158.8	62.96	1.34	A"	0.9794
137.9	72.49	1.78	A"	0.9794
130.1	76.86	1.71	A'	0.9794
100.7	99.3	0	A"	0.9794
90.28	110.8	0.922	A"	0.9794
65.08	153.7	0.003	A"	0.9794
59.38	168.4	0.416	A'	0.9794
52.59	190.1	0.0335	A"	0.9794
22.88	437	0.0835	A"	0.9794
18.29	546.7	1.09	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