NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3091	3.235	0.101	A	0.9597
3091	3.235	10.2	A	0.9597
3091	3.235	12.8	A	0.9597
3091	3.235	2.97	A	0.9597
3091	3.235	0.0252	A	0.9597
3078	3.248	0.194	A	0.9597
3078	3.248	0.0025	A	0.9597
3078	3.249	0.0142	A	0.9597
3078	3.249	0.518	A	0.9597
3077	3.249	0.0132	A	0.9597
3074	3.253	3.72	A	0.9597
3074	3.253	0.212	A	0.9597
3071	3.256	8.61	A	0.9597
3071	3.256	1.98	A	0.9597
3069	3.258	0.698	A	0.9597
3069	3.258	0.0123	A	0.9597
2990	3.345	2.77	A	0.9597
2989	3.345	21.5	A	0.9597
2914	3.432	7.3	A	0.9597
2903	3.444	0.0618	A	0.9597
1618	6.181	0.737	A	0.9691
1611	6.208	4.1	A	0.9691
1603	6.24	495	A	0.9691
1597	6.262	497	A	0.9691
1594	6.274	55.2	A	0.9691
1589	6.295	325	A	0.9691
1575	6.351	85.8	A	0.9691
1570	6.37	63.7	A	0.9691
1559	6.414	7.5	A	0.9691
1557	6.421	0.283	A	0.9691
1552	6.443	5.09	A	0.9691
1541	6.491	1.21	A	0.9691
1528	6.543	150	A	0.9691
1516	6.597	106	A	0.9691
1511	6.617	12.2	A	0.9691
1508	6.63	160	A	0.9691
1493	6.698	14.3	A	0.9691
1486	6.731	10.4	A	0.9691
1485	6.735	225	A	0.9691
1468	6.81	13.9	A	0.9691
1462	6.842	25.2	A	0.9691
1460	6.851	5.51	A	0.9691
1457	6.865	33.8	A	0.9691
1452	6.887	23	A	0.9691
1451	6.891	80.2	A	0.9691
1446	6.915	31.9	A	0.9691
1444	6.924	15	A	0.9691
1442	6.935	157	A	0.9691
1436	6.962	78	A	0.9691
1432	6.982	124	A	0.9691
1413	7.077	1.55	A	0.9691
1409	7.096	0.477	A	0.9691
1407	7.107	6.57	A	0.9691
1403	7.13	34	A	0.9691
1401	7.137	2.33	A	0.9691
1396	7.161	2.79	A	0.9691
1395	7.168	45.3	A	0.9691
1390	7.197	8.32	A	0.9691
1387	7.209	24.4	A	0.9691
1385	7.222	54.7	A	0.9691
1379	7.253	51.3	A	0.9691
1377	7.26	17.6	A	0.9691
1370	7.298	7.2	A	0.9691
1363	7.338	24.2	A	0.9691
1361	7.347	500	A	0.9691
1351	7.402	151	A	0.9691
1349	7.411	0.0708	A	0.9691
1338	7.476	524	A	0.9691
1312	7.62	7.79	A	0.9691
1310	7.633	4.36	A	0.9691
1309	7.641	2.52	A	0.9691
1306	7.657	0.103	A	0.9691
1301	7.684	56.2	A	0.9691
1279	7.817	0.701	A	0.9691
1276	7.837	3.83	A	0.9691
1273	7.855	24.1	A	0.9691
1269	7.88	0.481	A	0.9691
1263	7.92	14.3	A	0.9691
1261	7.927	349	A	0.9691
1243	8.047	4.84	A	0.9691
1236	8.089	46.7	A	0.9691
1219	8.204	31.7	A	0.9691
1215	8.227	31.5	A	0.9691
1201	8.327	0.0306	A	0.9691
1196	8.36	4.07	A	0.9691
1190	8.405	92.9	A	0.9691
1179	8.48	6.26	A	0.9691
1178	8.492	32.4	A	0.9691
1170	8.545	159	A	0.9691
1169	8.554	0.67	A	0.9691
1161	8.613	31.7	A	0.9691
1158	8.633	4.78	A	0.9691
1148	8.712	19.5	A	0.9691
1121	8.918	7.79	A	0.9691
1116	8.961	3.53	A	0.9691
1108	9.023	1.24	A	0.9691
1096	9.12	18.4	A	0.9691
1077	9.286	255	A	0.9691
1076	9.297	122	A	0.9794
1039	9.62	0.551	A	0.9794
1025	9.752	36.2	A	0.9794
1013	9.874	19.2	A	0.9794
1004	9.956	7.57	A	0.9794
998.6	10.01	49.6	A	0.9794
986.2	10.14	42.2	A	0.9794
985.7	10.14	6.84	A	0.9794
984.9	10.15	0.699	A	0.9794
983.5	10.17	0.14	A	0.9794
981.8	10.19	0.0548	A	0.9794
980.7	10.2	2.77	A	0.9794
977.1	10.23	0.066	A	0.9794
976.5	10.24	0.0001	A	0.9794
939.8	10.64	0.402	A	0.9794
932.3	10.73	114	A	0.9794
931.4	10.74	0.109	A	0.9794
913.1	10.95	16.2	A	0.9794
905.4	11.04	36	A	0.9794
901.9	11.09	0.28	A	0.9794
896.7	11.15	1.26	A	0.9794
881.2	11.35	0.206	A	0.9794
857.5	11.66	3.7	A	0.9794
842.8	11.86	1.3	A	0.9794
835.7	11.97	0.0832	A	0.9794
829.4	12.06	2.12	A	0.9794
828.5	12.07	0.328	A	0.9794
827.1	12.09	11	A	0.9794
822.9	12.15	15.7	A	0.9794
821	12.18	16.5	A	0.9794
816.1	12.25	1.34	A	0.9794
814.7	12.27	0.003	A	0.9794
807.7	12.38	0.609	A	0.9794
799.3	12.51	30.4	A	0.9794
767.2	13.03	5.02	A	0.9794
746.3	13.4	3.32	A	0.9794
740.7	13.5	0.0082	A	0.9794
738.2	13.55	0.0532	A	0.9794
733.6	13.63	0.0734	A	0.9794
731.8	13.67	0.0057	A	0.9794
728.5	13.73	0.0709	A	0.9794
725.3	13.79	0.309	A	0.9794
721.5	13.86	0.0105	A	0.9794
721.4	13.86	1.31	A	0.9794
705.5	14.17	5.99	A	0.9794
691.8	14.45	3.53	A	0.9794
674.6	14.82	0.0053	A	0.9794
667.3	14.98	0.598	A	0.9794
645.5	15.49	0.0224	A	0.9794
644.9	15.51	3.24	A	0.9794
642.4	15.57	2.71	A	0.9794
632.7	15.81	1.08	A	0.9794
623.4	16.04	0.979	A	0.9794
620.3	16.12	1.7	A	0.9794
617.8	16.19	0.0741	A	0.9794
614.6	16.27	0.311	A	0.9794
604.5	16.54	0.0402	A	0.9794
600	16.67	0.167	A	0.9794
598.2	16.72	0.0056	A	0.9794
589.7	16.96	0.0018	A	0.9794
588.5	16.99	0.229	A	0.9794
586.7	17.04	4.68	A	0.9794
582	17.18	3.83	A	0.9794
578.2	17.3	0.413	A	0.9794
568.7	17.58	8.43	A	0.9794
565.9	17.67	4.02	A	0.9794
563.9	17.73	0.173	A	0.9794
556	17.99	26.4	A	0.9794
551.7	18.12	7.81	A	0.9794
549.9	18.19	2.59	A	0.9794
541.3	18.47	1.46	A	0.9794
523.6	19.1	1.69	A	0.9794
523	19.12	0.046	A	0.9794
507.6	19.7	0.467	A	0.9794
497.9	20.09	0.539	A	0.9794
493	20.28	0.221	A	0.9794
484.1	20.66	0.332	A	0.9794
480.2	20.83	3.45	A	0.9794
469.6	21.29	0.0448	A	0.9794
460.9	21.7	0.212	A	0.9794
449.8	22.23	0.102	A	0.9794
448.3	22.31	0.0013	A	0.9794
437.7	22.85	0.0578	A	0.9794
404.2	24.74	0.838	A	0.9794
388.6	25.73	1.42	A	0.9794
383.8	26.06	1.44	A	0.9794
383.6	26.07	0.0298	A	0.9794
377	26.53	0.0209	A	0.9794
370.9	26.96	0.141	A	0.9794
365.8	27.34	0.217	A	0.9794
357.7	27.95	4.08	A	0.9794
356.1	28.08	0.0897	A	0.9794
333.6	29.98	0.071	A	0.9794
331.7	30.15	0.0173	A	0.9794
330.8	30.23	0.0939	A	0.9794
324.3	30.84	0.0719	A	0.9794
315.3	31.72	0.303	A	0.9794
285.6	35.01	0.0671	A	0.9794
281.8	35.48	2.19	A	0.9794
267.6	37.37	11.8	A	0.9794
260.5	38.39	0.0926	A	0.9794
250.8	39.88	0.47	A	0.9794
243	41.15	0.0167	A	0.9794
237.1	42.18	10.7	A	0.9794
230.9	43.32	1.58	A	0.9794
224.1	44.62	0.201	A	0.9794
223.9	44.66	4.54	A	0.9794
199.1	50.23	0.285	A	0.9794
189	52.92	0.59	A	0.9794
135.3	73.91	0.195	A	0.9794
135.2	73.97	0.0759	A	0.9794
128.1	78.07	0.0115	A	0.9794
125.4	79.75	0.0313	A	0.9794
97.37	102.7	0.0333	A	0.9794
71.95	139	0.0534	A	0.9794
53.09	188.3	7.1	A	0.9794
40.41	247.5	0.003	A	0.9794
37.56	266.3	0.103	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