NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	36.7	A'	0.9595
3106	3.219	34.9	A'	0.9595
3095	3.231	4	A'	0.9595
3094	3.232	0.221	A'	0.9595
3092	3.234	29.3	A'	0.9595
3084	3.242	24	A'	0.9595
3080	3.247	33.9	A'	0.9595
3078	3.249	50.6	A'	0.9595
3072	3.256	0.342	A'	0.9595
3069	3.258	72.7	A'	0.9595
3068	3.259	10.4	A'	0.9595
3061	3.267	18.2	A'	0.9595
3061	3.267	6.17	A'	0.9595
3055	3.273	39.6	A'	0.9595
3054	3.275	6.48	A'	0.9595
3051	3.278	3.63	A'	0.9595
3050	3.279	1.09	A'	0.9595
3049	3.28	21.3	A'	0.9595
3047	3.282	1.59	A'	0.9595
3045	3.284	0.941	A'	0.9595
1607	6.224	5.31	A'	0.9523
1602	6.241	0.351	A'	0.9523
1599	6.255	0.696	A'	0.9523
1591	6.286	0.556	A'	0.9523
1590	6.29	3.81	A'	0.9523
1583	6.318	0.662	A'	0.9523
1568	6.377	0.351	A'	0.9523
1559	6.416	2.31	A'	0.9523
1535	6.514	4.16	A'	0.9523
1532	6.526	0.453	A'	0.9523
1518	6.588	0.221	A'	0.9523
1509	6.626	1.8	A'	0.9523
1491	6.707	1.05	A'	0.9523
1479	6.76	23.9	A'	0.9523
1461	6.846	18.5	A'	0.9523
1454	6.879	22.5	A'	0.9523
1441	6.94	1.07	A'	0.9523
1428	7.002	0.559	A'	0.9523
1425	7.016	4.85	A'	0.9523
1418	7.052	0.426	A'	0.9523
1404	7.121	0.141	A'	0.9523
1387	7.21	1.48	A'	0.9523
1383	7.229	0.531	A'	0.9523
1373	7.283	0.259	A'	0.9523
1349	7.411	2.4	A'	0.9523
1342	7.451	6.9	A'	0.9523
1335	7.491	1.85	A'	0.9523
1326	7.539	1.26	A'	0.9523
1316	7.6	2.27	A'	0.9523
1304	7.667	1.06	A'	0.9523
1297	7.709	0.873	A'	0.9523
1288	7.767	0.722	A'	0.9523
1280	7.814	0.788	A'	0.9523
1267	7.893	3.84	A'	0.9523
1262	7.927	12.7	A'	0.9523
1244	8.038	7.29	A'	0.9523
1240	8.068	2.26	A'	0.9523
1232	8.114	2.68	A'	0.9523
1227	8.148	0.681	A'	0.9523
1216	8.224	0.759	A'	0.9523
1201	8.329	0.726	A'	0.9523
1196	8.363	1.72	A'	0.9523
1192	8.387	0.014	A'	0.9523
1181	8.468	1.79	A'	0.9523
1176	8.506	3.77	A'	0.9523
1172	8.534	0.425	A'	0.9523
1158	8.637	1.28	A'	0.9523
1152	8.684	2.18	A'	0.9523
1145	8.732	0.944	A'	0.9523
1131	8.84	4.09	A'	0.9523
1100	9.088	1.03	A'	0.9523
1064	9.397	0.0535	A'	0.9523
1038	9.635	2.73	A'	0.9563
1037	9.645	1.05	A'	0.9563
1025	9.754	3.41	A'	0.9563
985.9	10.14	0.117	A"	0.9563
985.2	10.15	0.0009	A"	0.9563
981.3	10.19	1.24	A'	0.9563
973.4	10.27	0.0923	A"	0.9563
969.5	10.31	1.09	A"	0.9563
958.1	10.44	0.0203	A"	0.9563
947.4	10.56	0.138	A"	0.9563
941.4	10.62	6.64	A"	0.9563
938	10.66	1.9	A"	0.9563
913.5	10.95	0.823	A'	0.9563
909.4	11	28.3	A"	0.9563
899.8	11.11	48.5	A"	0.9563
874.9	11.43	1.68	A'	0.9563
872.7	11.46	0.332	A"	0.9563
869	11.51	0.373	A'	0.9563
866.7	11.54	1.47	A"	0.9563
864.6	11.57	3.03	A"	0.9563
855.6	11.69	21.6	A'	0.9563
847.2	11.8	0.0989	A"	0.9563
829.8	12.05	4.65	A'	0.9563
823.8	12.14	8.81	A"	0.9563
817.9	12.23	29.3	A"	0.9563
809.4	12.35	0.692	A'	0.9563
804.6	12.43	65.2	A"	0.9563
793.2	12.61	11.4	A"	0.9563
783.1	12.77	3.2	A'	0.9563
777.9	12.85	2.57	A"	0.9563
774.4	12.91	2.18	A"	0.9563
749.5	13.34	51.3	A"	0.9563
748.6	13.36	2.17	A'	0.9563
743.3	13.45	22.3	A"	0.9563
739.9	13.52	4.43	A"	0.9563
733.7	13.63	0.139	A'	0.9563
733.1	13.64	0.0005	A"	0.9563
717.2	13.94	4.16	A'	0.9563
692.9	14.43	0.368	A"	0.9563
677.1	14.77	6.69	A'	0.9563
671.5	14.89	2.3	A"	0.9563
663.7	15.07	6.86	A'	0.9563
638.6	15.66	1.11	A'	0.9563
614.8	16.27	0.279	A"	0.9563
586.7	17.05	1.8	A'	0.9563
584.8	17.1	2.62	A"	0.9563
564.2	17.72	1.43	A'	0.9563
553.8	18.06	0.39	A'	0.9563
548.4	18.23	3.1	A"	0.9563
529.1	18.9	1.02	A"	0.9563
528.6	18.92	9.15	A'	0.9563
528.2	18.93	3.11	A"	0.9563
524.3	19.07	9.18	A'	0.9563
511.9	19.54	0.0532	A"	0.9563
502.1	19.91	0.355	A'	0.9563
475.3	21.04	3.17	A'	0.9563
466	21.46	9.29	A'	0.9563
460.5	21.71	0.0447	A"	0.9563
456.3	21.92	0.101	A'	0.9563
455.5	21.95	7.37	A"	0.9563
420.9	23.76	0.764	A"	0.9563
415.6	24.06	0.0966	A'	0.9563
404.8	24.7	1.67	A"	0.9563
397.2	25.17	1.7	A"	0.9563
349.4	28.62	1.51	A'	0.9563
341	29.32	0.359	A"	0.9563
315.4	31.71	1.22	A"	0.9563
307.7	32.5	1.31	A'	0.9563
277.6	36.02	0.745	A"	0.9563
246.4	40.59	5.39	A"	0.9563
229	43.67	0.0403	A'	0.9563
207.6	48.17	0.0536	A"	0.9563
198.1	50.47	0.004	A"	0.9563
186.7	53.55	0.351	A'	0.9563
175.9	56.86	0.735	A"	0.9563
138.8	72.05	0.0338	A'	0.9563
123.6	80.91	0.0361	A"	0.9563
98.06	102	0.205	A"	0.9563
94.51	105.8	0.013	A"	0.9563
57.94	172.6	0.087	A'	0.9563
55.88	179	0.212	A"	0.9563
50.31	198.8	0.0011	A"	0.9563
25.97	385	0.0134	A"	0.9563
21.15	472.9	0.0789	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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