NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.176	13.2	A'	0.9595
3148	3.177	19.9	A'	0.9595
3117	3.208	49.5	A'	0.9595
3117	3.208	84.3	A'	0.9595
3114	3.211	25.7	A'	0.9595
3114	3.212	55	A'	0.9595
3108	3.217	6.61	A'	0.9595
3103	3.223	5.49	A'	0.9595
3101	3.225	15.1	A'	0.9595
3098	3.228	14.2	A'	0.9595
3098	3.228	8.28	A'	0.9595
3095	3.231	10.9	A'	0.9595
3095	3.231	10.3	A'	0.9595
3092	3.234	3.06	A'	0.9595
3087	3.24	4.75	A'	0.9595
3085	3.242	3.61	A'	0.9595
3075	3.252	40.9	A'	0.9595
3075	3.252	33.2	A'	0.9595
3074	3.253	57.9	A'	0.9595
3065	3.263	39.7	A'	0.9595
3063	3.265	7.53	A'	0.9595
3059	3.269	1.95	A'	0.9595
3059	3.269	0.69	A'	0.9595
3059	3.269	1.39	A'	0.9595
1590	6.291	0.0697	A'	0.9523
1589	6.292	0.137	A'	0.9523
1588	6.296	1.6	A'	0.9523
1584	6.314	2.28	A'	0.9523
1582	6.322	5.56	A'	0.9523
1578	6.338	13.2	A'	0.9523
1575	6.349	12.3	A'	0.9523
1573	6.358	0.977	A'	0.9523
1567	6.38	6.85	A'	0.9523
1564	6.394	0.843	A'	0.9523
1563	6.399	2.44	A'	0.9523
1559	6.413	1.36	A'	0.9523
1555	6.43	0.451	A'	0.9523
1543	6.481	1.55	A'	0.9523
1534	6.518	0.955	A'	0.9523
1523	6.567	7.19	A'	0.9523
1512	6.612	0.936	A'	0.9523
1509	6.626	5.69	A'	0.9523
1495	6.689	4.18	A'	0.9523
1484	6.74	0.884	A'	0.9523
1475	6.781	14.4	A'	0.9523
1469	6.806	12.2	A'	0.9523
1464	6.83	29.4	A'	0.9523
1463	6.837	5.48	A'	0.9523
1461	6.844	7.18	A'	0.9523
1451	6.892	12.7	A'	0.9523
1441	6.938	16.7	A'	0.9523
1431	6.986	2.51	A'	0.9523
1428	7.002	9.51	A'	0.9523
1410	7.094	23.6	A'	0.9523
1406	7.113	5.16	A'	0.9523
1403	7.126	1.92	A'	0.9523
1380	7.249	19.3	A'	0.9523
1372	7.288	39.3	A'	0.9523
1367	7.313	2.83	A'	0.9523
1363	7.335	5.28	A'	0.9523
1356	7.377	1.7	A'	0.9523
1348	7.421	0.39	A'	0.9523
1344	7.439	8.62	A'	0.9523
1337	7.481	0.508	A'	0.9523
1335	7.489	0.147	A'	0.9523
1327	7.534	2.56	A'	0.9523
1326	7.541	0.134	A'	0.9523
1319	7.581	5.69	A'	0.9523
1316	7.6	1.43	A'	0.9523
1311	7.627	3.67	A'	0.9523
1307	7.652	0.211	A'	0.9523
1305	7.665	2.72	A'	0.9523
1298	7.707	1.39	A'	0.9523
1292	7.738	1.54	A'	0.9523
1287	7.767	2.75	A'	0.9523
1280	7.81	3.49	A'	0.9523
1272	7.859	0.498	A'	0.9523
1269	7.881	5.32	A'	0.9523
1262	7.925	1.21	A'	0.9523
1259	7.945	0.645	A'	0.9523
1251	7.994	3.64	A'	0.9523
1244	8.038	2.37	A'	0.9523
1239	8.073	1.7	A'	0.9523
1229	8.138	1.11	A'	0.9523
1221	8.191	0.145	A'	0.9523
1215	8.231	0.817	A'	0.9523
1206	8.292	0.0092	A'	0.9523
1196	8.36	0.195	A'	0.9523
1191	8.397	0.886	A'	0.9523
1185	8.44	2.92	A'	0.9523
1183	8.456	1.01	A'	0.9523
1179	8.484	0.671	A'	0.9523
1169	8.553	1.34	A'	0.9523
1158	8.637	0.631	A'	0.9523
1135	8.812	0.188	A'	0.9523
1125	8.891	2.16	A'	0.9523
1122	8.912	0.355	A'	0.9523
1114	8.98	4.14	A'	0.9523
1108	9.024	0.277	A'	0.9523
1099	9.097	1.57	A'	0.9523
1095	9.133	0.744	A'	0.9523
1081	9.247	1.42	A'	0.9523
1060	9.435	5.83	A'	0.9563
1060	9.438	0.697	A'	0.9563
1049	9.53	0.632	A'	0.9563
1047	9.547	3.01	A'	0.9563
1041	9.605	2.11	A'	0.9563
1033	9.684	4.64	A'	0.9563
1010	9.902	0.0694	A'	0.9563
999.5	10	0.27	A'	0.9563
994.8	10.05	0.25	A'	0.9563
982.4	10.18	0.0004	A"	0.9563
981.4	10.19	0.0153	A"	0.9563
981.2	10.19	0.0002	A"	0.9563
970.7	10.3	0.745	A"	0.9563
963.9	10.37	0.0019	A"	0.9563
948.6	10.54	0.0007	A"	0.9563
943.4	10.6	0.0949	A"	0.9563
935.3	10.69	2.35	A"	0.9563
934.7	10.7	0.376	A'	0.9563
933.6	10.71	0.622	A"	0.9563
926.9	10.79	0.0209	A"	0.9563
898.7	11.13	0.259	A'	0.9563
892.5	11.2	0.301	A'	0.9563
891.2	11.22	0.118	A"	0.9563
880.5	11.36	0.437	A"	0.9563
864.9	11.56	0.62	A'	0.9563
859	11.64	0.249	A"	0.9563
856.7	11.67	0.707	A"	0.9563
855.7	11.69	0.0326	A"	0.9563
855.1	11.69	0.0826	A'	0.9563
854.2	11.71	1.76	A"	0.9563
848.4	11.79	21.2	A"	0.9563
820.3	12.19	4.58	A'	0.9563
819	12.21	0.0388	A"	0.9563
818	12.22	5.32	A"	0.9563
810.3	12.34	31.3	A"	0.9563
798.2	12.53	1.34	A'	0.9563
793.3	12.61	34.4	A"	0.9563
788.2	12.69	17	A"	0.9563
781.4	12.8	0.266	A'	0.9563
770.4	12.98	12.7	A"	0.9563
767.8	13.02	1.06	A'	0.9563
764.7	13.08	6.9	A"	0.9563
758.7	13.18	63.4	A"	0.9563
754.5	13.25	75.4	A"	0.9563
751.1	13.31	0.401	A'	0.9563
749.1	13.35	6.29	A"	0.9563
743.8	13.45	43	A"	0.9563
740.6	13.5	23.3	A"	0.9563
733.5	13.63	0.0686	A"	0.9563
730	13.7	0.287	A"	0.9563
721.5	13.86	0.757	A"	0.9563
718.4	13.92	1.35	A'	0.9563
709.2	14.1	2.02	A'	0.9563
701.4	14.26	2.41	A"	0.9563
689.6	14.5	0.0453	A'	0.9563
678.9	14.73	0.501	A"	0.9563
677.1	14.77	2.36	A'	0.9563
666.4	15	6.47	A'	0.9563
662	15.11	0.739	A"	0.9563
648.4	15.42	6.29	A'	0.9563
637.5	15.69	0.49	A'	0.9563
636.2	15.72	0.0006	A"	0.9563
631.7	15.83	0.229	A"	0.9563
626.1	15.97	0.429	A'	0.9563
623.8	16.03	3.44	A'	0.9563
619.3	16.15	6.33	A'	0.9563
608.9	16.42	0.977	A"	0.9563
596.9	16.75	0.308	A"	0.9563
595.9	16.78	3.04	A'	0.9563
584.7	17.1	0.106	A"	0.9563
572	17.48	0.0859	A'	0.9563
566.2	17.66	0.0056	A"	0.9563
565.9	17.67	5.69	A'	0.9563
553	18.08	0.0163	A"	0.9563
544.1	18.38	0.548	A'	0.9563
543.1	18.41	0.258	A"	0.9563
534.7	18.7	1.41	A"	0.9563
522.6	19.14	0.947	A'	0.9563
509	19.65	0.0018	A"	0.9563
508.6	19.66	2.04	A'	0.9563
495.4	20.18	1.37	A'	0.9563
486.9	20.54	2.28	A'	0.9563
484.1	20.66	0.0702	A"	0.9563
478.5	20.9	0.0879	A"	0.9563
467.1	21.41	0.426	A"	0.9563
464	21.55	0.0444	A'	0.9563
457.6	21.85	0.0695	A"	0.9563
442.6	22.59	4.7	A"	0.9563
435.3	22.97	3.19	A"	0.9563
434.3	23.03	0.448	A'	0.9563
428.4	23.34	2.94	A'	0.9563
400.4	24.97	0.308	A'	0.9563
394.8	25.33	0.472	A"	0.9563
380.8	26.26	0.101	A"	0.9563
372	26.88	0.0236	A'	0.9563
332.9	30.04	0.0776	A'	0.9563
324.9	30.78	0.109	A"	0.9563
318.3	31.41	0.0393	A"	0.9563
316.5	31.6	0.0007	A'	0.9563
307.3	32.54	0.258	A"	0.9563
300.8	33.25	0.242	A"	0.9563
297.6	33.6	0.199	A'	0.9563
292.3	34.22	0.05	A"	0.9563
291.2	34.34	0.0253	A'	0.9563
273.9	36.51	0.0187	A"	0.9563
265.7	37.64	0.181	A'	0.9563
235.5	42.46	0.156	A"	0.9563
220.6	45.32	0.0845	A'	0.9563
194.8	51.33	0.44	A"	0.9563
183.7	54.43	0.2	A'	0.9563
178.3	56.07	0.0188	A"	0.9563
160.5	62.31	0.0403	A'	0.9563
145.2	68.87	1.01	A"	0.9563
138	72.48	0.216	A"	0.9563
115.4	86.65	0.713	A"	0.9563
108.5	92.15	0.17	A"	0.9563
98.02	102	0.15	A'	0.9563
93.93	106.5	0.0637	A"	0.9563
75.96	131.7	0.452	A"	0.9563
75.64	132.2	0.185	A"	0.9563
57.98	172.5	0.0009	A"	0.9563
52.75	189.6	0.527	A"	0.9563
29.02	344.6	0.11	A"	0.9563
22.09	452.6	0.0356	A"	0.9563
9.693	1032	0.0003	A"	0.9563
3.738	2675	0.0009	A"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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