NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3088	3.238	22	A₁	0.9595
3088	3.238	14.3	B₂	0.9595
3084	3.242	7.98	A₁	0.9595
3084	3.242	40.3	B₂	0.9595
3084	3.243	71.8	A₁	0.9595
3083	3.243	50.8	B₂	0.9595
3083	3.244	10.9	A₁	0.9595
3067	3.26	0.0049	A₁	0.9595
3067	3.26	6.8	B₂	0.9595
3066	3.261	0.147	B₂	0.9595
3066	3.261	3.83	A₁	0.9595
3065	3.262	10.8	B₂	0.9595
3064	3.263	3.48	A₁	0.9595
3064	3.264	17.6	B₂	0.9595
3063	3.265	13.6	A₁	0.9595
3062	3.265	1.19	B₂	0.9595
3061	3.266	1.69	A₁	0.9595
3061	3.267	0.0053	B₂	0.9595
1929	5.183	4.3	A₁	0.9097
1594	6.273	23.1	A₁	0.9523
1584	6.315	20.5	A₁	0.9523
1582	6.32	4.44	B₂	0.9523
1577	6.342	0.144	B₂	0.9523
1573	6.356	75.6	A₁	0.9523
1572	6.361	9.73	B₂	0.9523
1570	6.37	394	B₂	0.9523
1567	6.382	17.5	A₁	0.9523
1559	6.416	126	B₂	0.9523
1557	6.423	3.88	A₁	0.9523
1554	6.436	14.1	B₂	0.9523
1540	6.493	0.225	A₁	0.9523
1536	6.512	0.327	B₂	0.9523
1525	6.559	12.7	B₂	0.9523
1523	6.564	0.142	A₁	0.9523
1511	6.619	1.17	A₁	0.9523
1500	6.667	88.1	B₂	0.9523
1493	6.699	18	A₁	0.9523
1477	6.772	0.0013	A₁	0.9523
1473	6.789	56.8	B₂	0.9523
1471	6.799	93.9	B₂	0.9523
1471	6.8	8.06	A₁	0.9523
1463	6.833	0.0001	B₂	0.9523
1460	6.847	3.3	A₁	0.9523
1457	6.861	5.05	B₂	0.9523
1449	6.904	7.81	B₂	0.9523
1442	6.936	6.43	A₁	0.9523
1435	6.97	0.135	A₁	0.9523
1429	6.997	34.3	B₂	0.9523
1425	7.017	0.0695	B₂	0.9523
1425	7.017	9.25	A₁	0.9523
1418	7.053	0.3	B₂	0.9523
1415	7.065	0.0912	A₁	0.9523
1413	7.078	2.1	B₂	0.9523
1405	7.118	15.1	A₁	0.9523
1398	7.151	1.49	A₁	0.9523
1396	7.164	2	B₂	0.9523
1388	7.205	0.13	B₂	0.9523
1386	7.217	0.617	A₁	0.9523
1383	7.233	1.09	B₂	0.9523
1379	7.254	0.941	A₁	0.9523
1375	7.271	5.07	A₁	0.9523
1370	7.299	1.37	A₁	0.9523
1368	7.309	25.5	B₂	0.9523
1367	7.313	10.4	B₂	0.9523
1362	7.342	0.846	A₁	0.9523
1361	7.349	3.4	B₂	0.9523
1357	7.369	38.4	A₁	0.9523
1352	7.394	1.26	A₁	0.9523
1352	7.395	3.55	B₂	0.9523
1341	7.457	112	B₂	0.9523
1334	7.494	7.75	A₁	0.9523
1333	7.501	6.81	A₁	0.9523
1330	7.518	138	B₂	0.9523
1326	7.543	79.4	A₁	0.9523
1317	7.59	3.5	B₂	0.9523
1311	7.629	12.8	A₁	0.9523
1308	7.643	0.0053	A₁	0.9523
1304	7.67	5.73	B₂	0.9523
1290	7.754	261	A₁	0.9523
1278	7.826	0.0912	A₁	0.9523
1277	7.831	21.6	B₂	0.9523
1273	7.858	5.65	B₂	0.9523
1269	7.878	6.88	B₂	0.9523
1266	7.898	144	A₁	0.9523
1257	7.954	7.43	A₁	0.9523
1253	7.979	27.5	B₂	0.9523
1233	8.112	16.2	A₁	0.9523
1216	8.224	1.26	B₂	0.9523
1216	8.225	155	A₁	0.9523
1212	8.251	26.4	B₂	0.9523
1203	8.311	27.9	A₁	0.9523
1198	8.35	0.81	A₁	0.9523
1191	8.394	66.6	B₂	0.9523
1188	8.415	91.7	A₁	0.9523
1182	8.463	0.0891	B₂	0.9523
1173	8.524	12	A₁	0.9523
1171	8.541	4.74	B₂	0.9523
1166	8.573	10.9	A₁	0.9523
1152	8.678	0.64	B₂	0.9523
1144	8.738	1.29	B₂	0.9523
1142	8.758	1.21	A₁	0.9523
1136	8.806	3.14	A₁	0.9523
1128	8.862	1.66	B₂	0.9523
1128	8.863	12.2	A₁	0.9523
1094	9.139	2.17	A₁	0.9523
1077	9.288	5.36	B₂	0.9523
1075	9.3	8.61	A₁	0.9523
1052	9.507	0.032	B₂	0.9563
1037	9.644	0.953	A₁	0.9563
1023	9.774	0.153	B₂	0.9563
1012	9.886	0.142	A₁	0.9563
1002	9.979	0.0293	A₁	0.9563
992.6	10.07	1.21	B₂	0.9563
986.8	10.13	0	A₂	0.9563
984.4	10.16	0.0592	B₁	0.9563
984.3	10.16	0	A₂	0.9563
983.4	10.17	0.0357	B₁	0.9563
981.6	10.19	0	A₂	0.9563
980.8	10.2	3.66	B₂	0.9563
977.5	10.23	5.13	B₂	0.9563
922.4	10.84	176	B₁	0.9563
921.8	10.85	0	A₂	0.9563
914	10.94	0.228	B₂	0.9563
911.8	10.97	11	B₁	0.9563
903.4	11.07	38.1	B₁	0.9563
903.2	11.07	0	A₂	0.9563
899.7	11.12	0	A₂	0.9563
889.6	11.24	1.51	A₁	0.9563
880.1	11.36	16.6	A₁	0.9563
875.5	11.42	0.0365	B₂	0.9563
874.2	11.44	0.0783	B₁	0.9563
873.3	11.45	0	A₂	0.9563
850.1	11.76	1.21	B₂	0.9563
846.7	11.81	0.134	A₁	0.9563
832.3	12.01	0.812	B₂	0.9563
822.1	12.16	7.34	A₁	0.9563
819.4	12.2	4.06	B₁	0.9563
808.1	12.37	0	A₂	0.9563
805	12.42	27.7	B₁	0.9563
800.5	12.49	0	A₂	0.9563
792	12.63	0.41	B₂	0.9563
790.9	12.64	20.4	B₁	0.9563
779.8	12.82	0	A₂	0.9563
778	12.85	0.656	A₁	0.9563
777.3	12.87	5.61	A₁	0.9563
772.2	12.95	0.212	B₁	0.9563
770.9	12.97	0	A₂	0.9563
767.9	13.02	0.0044	B₁	0.9563
762.4	13.12	0	A₂	0.9563
762.3	13.12	0.218	B₂	0.9563
751.6	13.3	1.28	B₂	0.9563
745.6	13.41	5.97	B₁	0.9563
744.9	13.42	0	A₂	0.9563
738.3	13.55	0	A₂	0.9563
730.9	13.68	0.851	A₁	0.9563
723.1	13.83	0	A₂	0.9563
717.8	13.93	0	A₂	0.9563
708.3	14.12	0.12	B₁	0.9563
705.4	14.18	5.17	B₁	0.9563
702.6	14.23	0.005	B₂	0.9563
691.4	14.46	0.0426	A₁	0.9563
688.7	14.52	0.127	B₁	0.9563
687.3	14.55	0	A₂	0.9563
680.4	14.7	0.0538	B₂	0.9563
675.5	14.8	1.11	B₁	0.9563
670.6	14.91	0	A₂	0.9563
657.5	15.21	0.7	B₂	0.9563
642.5	15.56	0.28	A₁	0.9563
640.4	15.62	0.758	A₁	0.9563
637.8	15.68	1.86	B₂	0.9563
631.9	15.83	1.19	A₁	0.9563
627.1	15.95	2.1	B₂	0.9563
619.6	16.14	0	A₂	0.9563
619.4	16.14	0.248	B₁	0.9563
608.4	16.44	0.295	A₁	0.9563
605.3	16.52	0	A₂	0.9563
603.9	16.56	16.7	B₁	0.9563
601.9	16.61	0	A₂	0.9563
596.7	16.76	0.901	A₁	0.9563
595	16.81	0	A₂	0.9563
590	16.95	0.83	B₁	0.9563
587.4	17.02	1.48	B₂	0.9563
577.9	17.3	0.008	B₂	0.9563
573.2	17.45	0.0148	A₁	0.9563
570.7	17.52	0.0514	B₁	0.9563
562.4	17.78	0	A₂	0.9563
558.6	17.9	12.2	B₁	0.9563
555.8	17.99	0	A₂	0.9563
552.3	18.1	2.63	B₂	0.9563
550.1	18.18	0.0351	B₁	0.9563
530.6	18.85	7.7	B₂	0.9563
528.6	18.92	0.402	A₁	0.9563
520.9	19.2	0.0001	B₂	0.9563
519.6	19.25	0.526	A₁	0.9563
514.2	19.45	0	A₂	0.9563
508.6	19.66	0.0089	B₁	0.9563
497.8	20.09	3.17	B₂	0.9563
489.7	20.42	2.55	A₁	0.9563
475.2	21.04	0.528	B₂	0.9563
464.7	21.52	4.35	B₂	0.9563
452.1	22.12	0	A₂	0.9563
444.4	22.5	0	A₂	0.9563
441.1	22.67	1.35	B₂	0.9563
440.2	22.72	0.896	A₁	0.9563
428.6	23.33	0.0002	B₁	0.9563
420	23.81	0.786	A₁	0.9563
413.4	24.19	0.18	B₁	0.9563
407.7	24.53	0.71	B₂	0.9563
400.7	24.95	0	A₂	0.9563
398.4	25.1	0	A₂	0.9563
396.2	25.24	3.21	B₁	0.9563
389.5	25.67	0	A₂	0.9563
366.2	27.31	0.744	B₂	0.9563
363.3	27.53	0	A₂	0.9563
363.3	27.53	0.793	B₁	0.9563
350.4	28.54	0.0983	B₂	0.9563
349.7	28.59	0	A₂	0.9563
331.4	30.18	0.126	A₁	0.9563
321.4	31.12	0.46	B₁	0.9563
312.9	31.96	0.0113	B₁	0.9563
312	32.05	0.835	A₁	0.9563
311.7	32.08	0	A₂	0.9563
290.1	34.47	0.013	A₁	0.9563
273.8	36.52	0	A₂	0.9563
273.3	36.59	0.577	B₁	0.9563
271.2	36.88	11.8	A₁	0.9563
250.4	39.94	0.833	B₁	0.9563
247.4	40.41	0	A₂	0.9563
245.3	40.77	1.88	B₁	0.9563
227.7	43.92	0.0061	A₁	0.9563
221.6	45.13	0.031	B₂	0.9563
217.5	45.98	1.37	B₁	0.9563
211.8	47.22	1.49	B₂	0.9563
180.7	55.33	0.604	B₁	0.9563
177.5	56.34	0	A₂	0.9563
173	57.8	0	A₂	0.9563
172.3	58.04	1.67	B₁	0.9563
124.4	80.41	0	A₂	0.9563
118.5	84.37	0	A₂	0.9563
111.2	89.95	0.0244	B₁	0.9563
97.75	102.3	0.0889	B₁	0.9563
76.34	131	0	A₂	0.9563
62.12	161	0.0612	B₁	0.9563
46.79	213.7	3.86	B₁	0.9563
31.19	320.7	0.044	B₁	0.9563
30.43	328.6	0	A₂	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check

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