NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	1.87	A'	0.9595
3103	3.223	2.39	A'	0.9595
3098	3.228	6.5	A'	0.9595
3095	3.231	10	A'	0.9595
3095	3.231	10.7	A'	0.9595
3094	3.232	6.33	A'	0.9595
3093	3.233	1.37	A'	0.9595
3089	3.237	0.205	A'	0.9595
3087	3.239	0.412	A'	0.9595
3085	3.241	0.343	A'	0.9595
3081	3.245	0.5	A'	0.9595
3080	3.247	0.287	A'	0.9595
3080	3.247	0.0108	A'	0.9595
3079	3.248	0.296	A'	0.9595
3078	3.249	0.626	A'	0.9595
3076	3.251	1.91	A'	0.9595
3075	3.252	1.79	A'	0.9595
3073	3.254	1.28	A'	0.9595
1620	6.174	66.1	A'	0.9523
1606	6.227	187	A'	0.9523
1599	6.255	31.9	A'	0.9523
1597	6.26	193	A'	0.9523
1586	6.304	49.2	A'	0.9523
1581	6.325	7.34	A'	0.9523
1578	6.337	27.2	A'	0.9523
1575	6.351	5.18	A'	0.9523
1569	6.373	2.9	A'	0.9523
1562	6.403	0.563	A'	0.9523
1550	6.452	2.85	A'	0.9523
1547	6.463	21.3	A'	0.9523
1540	6.495	1.26	A'	0.9523
1524	6.562	4.22	A'	0.9523
1507	6.636	24.9	A'	0.9523
1500	6.668	33.8	A'	0.9523
1489	6.716	114	A'	0.9523
1480	6.756	0.127	A'	0.9523
1471	6.799	0.347	A'	0.9523
1467	6.818	7.34	A'	0.9523
1457	6.864	10.4	A'	0.9523
1453	6.884	1.61	A'	0.9523
1449	6.9	9.21	A'	0.9523
1445	6.921	2.05	A'	0.9523
1442	6.934	3.66	A'	0.9523
1438	6.956	7.99	A'	0.9523
1432	6.983	24.8	A'	0.9523
1416	7.062	1.7	A'	0.9523
1415	7.066	3.32	A'	0.9523
1413	7.076	0.678	A'	0.9523
1403	7.13	5.88	A'	0.9523
1399	7.146	3.69	A'	0.9523
1394	7.175	15.3	A'	0.9523
1391	7.189	1.36	A'	0.9523
1386	7.213	1.73	A'	0.9523
1385	7.22	13.9	A'	0.9523
1383	7.231	8.32	A'	0.9523
1378	7.258	4.06	A'	0.9523
1368	7.309	9.01	A'	0.9523
1360	7.352	30.4	A'	0.9523
1356	7.376	8.21	A'	0.9523
1352	7.395	25.3	A'	0.9523
1343	7.447	126	A'	0.9523
1341	7.458	0.0379	A'	0.9523
1328	7.527	68.8	A'	0.9523
1321	7.573	25.6	A'	0.9523
1318	7.586	7.93	A'	0.9523
1304	7.669	13	A'	0.9523
1299	7.7	6.04	A'	0.9523
1290	7.753	2.13	A'	0.9523
1285	7.784	9.21	A'	0.9523
1276	7.835	23.2	A'	0.9523
1273	7.853	45.8	A'	0.9523
1266	7.896	19.2	A'	0.9523
1266	7.898	16.7	A'	0.9523
1260	7.936	0.803	A'	0.9523
1252	7.989	17.7	A'	0.9523
1239	8.069	9.86	A'	0.9523
1229	8.14	1.62	A'	0.9523
1226	8.156	5.84	A'	0.9523
1215	8.229	0.451	A'	0.9523
1199	8.338	0.73	A'	0.9523
1191	8.4	5.01	A'	0.9523
1190	8.406	13.1	A'	0.9523
1188	8.417	6.39	A'	0.9523
1183	8.451	16.3	A'	0.9523
1171	8.541	36.1	A'	0.9523
1170	8.549	17.4	A'	0.9523
1167	8.568	5.76	A'	0.9523
1143	8.75	1.63	A'	0.9523
1135	8.807	2.05	A'	0.9523
1114	8.98	2.47	A'	0.9523
1101	9.081	0.88	A'	0.9523
1095	9.134	1.17	A'	0.9523
1091	9.169	0.0621	A'	0.9523
1086	9.212	0.942	A'	0.9523
1025	9.752	1.61	A'	0.9563
1019	9.812	0.769	A'	0.9563
1002	9.981	0.0055	A"	0.9563
999.7	10	0.0003	A"	0.9563
999.2	10.01	0.0091	A"	0.9563
999.1	10.01	0.568	A'	0.9563
996.5	10.04	0.0025	A"	0.9563
995.6	10.04	0.0303	A"	0.9563
993.2	10.07	0.0004	A"	0.9563
981.8	10.18	0.0421	A'	0.9563
979.4	10.21	12.1	A'	0.9563
977.2	10.23	0.298	A'	0.9563
968.5	10.33	11.4	A'	0.9563
943.9	10.59	94.6	A"	0.9563
933.7	10.71	113	A"	0.9563
929.5	10.76	0.0078	A"	0.9563
920.6	10.86	8.88	A"	0.9563
917.3	10.9	0.0089	A"	0.9563
913	10.95	6.9	A"	0.9563
881.8	11.34	0.423	A'	0.9563
864.4	11.57	0.227	A'	0.9563
840.1	11.9	6.72	A'	0.9563
839.2	11.92	7.02	A'	0.9563
837.2	11.94	1.4	A'	0.9563
836.4	11.96	2.71	A"	0.9563
834.8	11.98	0.0378	A"	0.9563
832.9	12.01	2.95	A'	0.9563
825.8	12.11	0.0476	A"	0.9563
825.2	12.12	0.0304	A"	0.9563
815.2	12.27	0.0005	A"	0.9563
809.6	12.35	0.183	A'	0.9563
807.2	12.39	0.0333	A"	0.9563
806.8	12.4	0.0477	A"	0.9563
803.5	12.45	0.627	A'	0.9563
797.1	12.55	70.9	A"	0.9563
793.7	12.6	0.721	A"	0.9563
778.7	12.84	0.105	A"	0.9563
773.7	12.92	0.107	A"	0.9563
770.4	12.98	0.826	A"	0.9563
761.6	13.13	0.0032	A"	0.9563
756	13.23	0.132	A'	0.9563
746.9	13.39	0.117	A'	0.9563
745.1	13.42	0.42	A'	0.9563
724.8	13.8	30.7	A"	0.9563
719.8	13.89	1.94	A"	0.9563
718.2	13.92	0.0765	A'	0.9563
710.6	14.07	0.965	A"	0.9563
695.1	14.39	0.238	A"	0.9563
693.9	14.41	0.639	A"	0.9563
658.3	15.19	0.0881	A'	0.9563
652.8	15.32	0.38	A'	0.9563
650.5	15.37	2.2	A'	0.9563
650.1	15.38	1.77	A'	0.9563
626.1	15.97	0.868	A'	0.9563
623.2	16.05	0.14	A'	0.9563
622.7	16.06	0.0447	A'	0.9563
618	16.18	0.108	A"	0.9563
617.4	16.2	0.0228	A"	0.9563
613.4	16.3	0.869	A"	0.9563
608.6	16.43	0.0012	A"	0.9563
605.1	16.53	0.0965	A"	0.9563
598.1	16.72	0.714	A'	0.9563
597.1	16.75	0.318	A'	0.9563
582.5	17.17	0.0204	A"	0.9563
570.5	17.53	0.0016	A"	0.9563
561	17.83	0.118	A"	0.9563
558.9	17.89	6.87	A"	0.9563
555.5	18	3.04	A'	0.9563
555.1	18.02	22.3	A"	0.9563
552.7	18.09	4.25	A'	0.9563
536.4	18.64	0.33	A'	0.9563
535.2	18.68	0.457	A'	0.9563
531.6	18.81	0	A"	0.9563
526.8	18.98	0.13	A"	0.9563
503.1	19.88	6.33	A'	0.9563
499.6	20.01	4.56	A'	0.9563
492.4	20.31	0.503	A'	0.9563
482.7	20.72	0.0653	A'	0.9563
465.5	21.48	0.339	A'	0.9563
464.8	21.51	0.361	A'	0.9563
452.7	22.09	0.104	A"	0.9563
436.2	22.92	0.0671	A"	0.9563
435	22.99	0.0061	A"	0.9563
387	25.84	0.0046	A"	0.9563
385.2	25.96	0.0069	A"	0.9563
384.7	26	0.272	A'	0.9563
378.9	26.39	0.031	A"	0.9563
375.4	26.64	0.025	A"	0.9563
373.3	26.79	0.433	A'	0.9563
372.5	26.85	0.574	A'	0.9563
363	27.55	0.0077	A"	0.9563
340.2	29.39	0.0101	A"	0.9563
340.1	29.4	0.79	A'	0.9563
337.3	29.65	0.0012	A"	0.9563
318.8	31.37	0.0028	A'	0.9563
291.8	34.27	0.0006	A"	0.9563
285	35.08	3.05	A"	0.9563
282.4	35.41	0.0741	A"	0.9563
266.4	37.54	1.65	A'	0.9563
265.2	37.71	1.53	A'	0.9563
250.9	39.86	0.0283	A'	0.9563
249.8	40.03	1.02	A'	0.9563
233.7	42.8	5.69	A"	0.9563
231.3	43.23	1.69	A"	0.9563
228.2	43.82	0.602	A"	0.9563
208	48.08	0.0004	A"	0.9563
206.6	48.39	0.0005	A"	0.9563
138.8	72.07	0.0316	A"	0.9563
135.7	73.69	0.0001	A"	0.9563
133.8	74.76	0.0021	A"	0.9563
129.9	76.97	0	A"	0.9563
94.22	106.1	0.0416	A"	0.9563
69.62	143.6	0.0028	A"	0.9563
61.91	161.5	5.31	A"	0.9563
35.06	285.2	0.0381	A"	0.9563
33.88	295.2	0.0023	A"	0.9563

Vibrations

Note(s):

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