NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3090	3.236	68.4	A'	0.9597
3071	3.256	2.9	A'	0.9597
3048	3.281	7.56	A'	0.9597
3047	3.282	298	A'	0.9597
3046	3.283	204	A'	0.9597
3045	3.284	77.2	A'	0.9597
3044	3.285	4.18	A'	0.9597
3032	3.298	39	A'	0.9597
3030	3.3	19.7	A'	0.9597
3029	3.301	5.86	A'	0.9597
3028	3.303	24	A'	0.9597
3025	3.306	46.4	A'	0.9597
3025	3.306	35.4	A'	0.9597
3024	3.307	17.1	A'	0.9597
3023	3.308	5.16	A'	0.9597
3021	3.31	0.425	A'	0.9597
1612	6.205	9.01	A'	0.9691
1603	6.238	27.7	A'	0.9691
1600	6.25	56.8	A'	0.9691
1592	6.282	172	A'	0.9691
1586	6.306	9.34	A'	0.9691
1575	6.35	19.9	A'	0.9691
1565	6.388	110	A'	0.9691
1556	6.425	2.99	A'	0.9691
1552	6.443	12.6	A'	0.9691
1545	6.474	16.2	A'	0.9691
1522	6.57	16.6	A'	0.9691
1503	6.653	23.9	A'	0.9691
1494	6.693	8.32	A'	0.9691
1488	6.719	16.9	A'	0.9691
1480	6.756	0.38	A'	0.9691
1470	6.801	4.88	A'	0.9691
1453	6.885	33.9	A'	0.9691
1447	6.913	13.7	A'	0.9691
1439	6.948	2.65	A'	0.9691
1427	7.006	1.26	A'	0.9691
1423	7.026	11.7	A'	0.9691
1410	7.09	19.8	A'	0.9691
1408	7.102	8.3	A'	0.9691
1396	7.164	6.04	A'	0.9691
1395	7.171	6.93	A'	0.9691
1390	7.193	28.7	A'	0.9691
1388	7.206	1.59	A'	0.9691
1370	7.297	2.94	A'	0.9691
1364	7.33	33.9	A'	0.9691
1361	7.347	1.19	A'	0.9691
1348	7.418	4.95	A'	0.9691
1347	7.423	79.6	A'	0.9691
1333	7.501	17.2	A'	0.9691
1326	7.544	89.4	A'	0.9691
1311	7.626	101	A'	0.9691
1308	7.644	46.4	A'	0.9691
1301	7.687	6.4	A'	0.9691
1287	7.771	127	A'	0.9691
1280	7.812	14.1	A'	0.9691
1267	7.894	101	A'	0.9691
1250	8.003	94.6	A'	0.9691
1237	8.084	29.9	A'	0.9691
1234	8.107	42.9	A'	0.9691
1217	8.217	33	A'	0.9691
1216	8.225	13.9	A'	0.9691
1195	8.366	3.89	A'	0.9691
1193	8.385	0.477	A'	0.9691
1179	8.479	3.73	A'	0.9691
1168	8.562	0.0444	A'	0.9691
1160	8.623	99.7	A'	0.9691
1157	8.645	0.907	A'	0.9691
1143	8.747	0.835	A'	0.9691
1139	8.779	15	A'	0.9691
1136	8.803	10.5	A'	0.9691
1108	9.021	0.474	A'	0.9691
1083	9.231	3.76	A'	0.9691
1080	9.263	1.06	A'	0.9691
1070	9.349	2.87	A'	0.9794
1063	9.406	2.37	A'	0.9794
1039	9.629	0.708	A'	0.9794
1016	9.84	5.82	A'	0.9794
943.6	10.6	0.51	A'	0.9794
920.8	10.86	0.171	A"	0.9794
917.7	10.9	0.0347	A"	0.9794
916.5	10.91	1.39	A'	0.9794
915.9	10.92	0.0042	A"	0.9794
911.8	10.97	0.0413	A"	0.9794
911.1	10.98	0.852	A'	0.9794
902.7	11.08	0.0688	A"	0.9794
890.3	11.23	0.782	A"	0.9794
878.4	11.38	2.86	A'	0.9794
847.4	11.8	1.02	A'	0.9794
840.5	11.9	103	A"	0.9794
839.7	11.91	1.1	A'	0.9794
831.8	12.02	17	A"	0.9794
828.8	12.07	4.03	A'	0.9794
823.8	12.14	30.6	A"	0.9794
810.9	12.33	0.73	A"	0.9794
803.6	12.44	0.43	A'	0.9794
796.4	12.56	6.94	A"	0.9794
790.4	12.65	8.25	A"	0.9794
774.3	12.92	0.609	A"	0.9794
771.6	12.96	1.02	A"	0.9794
767	13.04	0.47	A"	0.9794
755.6	13.23	0.0345	A"	0.9794
753	13.28	2.75	A"	0.9794
747.9	13.37	0.786	A"	0.9794
741.9	13.48	0.548	A"	0.9794
734.9	13.61	0.241	A'	0.9794
732	13.66	3.35	A"	0.9794
712.2	14.04	4.81	A'	0.9794
711.8	14.05	19.4	A"	0.9794
698.5	14.32	2.76	A"	0.9794
690.8	14.48	1.14	A'	0.9794
687.6	14.54	1.65	A'	0.9794
673.1	14.86	2.45	A'	0.9794
664.6	15.05	0.006	A"	0.9794
646.9	15.46	3.44	A'	0.9794
625.5	15.99	5.23	A"	0.9794
620.4	16.12	3.02	A'	0.9794
613.5	16.3	1.12	A"	0.9794
605.4	16.52	2.04	A"	0.9794
600.8	16.64	0.969	A"	0.9794
595	16.81	3.27	A'	0.9794
582.1	17.18	0.456	A'	0.9794
578.1	17.3	0.851	A"	0.9794
575.7	17.37	3.12	A'	0.9794
567.2	17.63	0.972	A"	0.9794
562.8	17.77	0.186	A'	0.9794
561.2	17.82	0.0757	A"	0.9794
553.4	18.07	0.0272	A"	0.9794
542.1	18.45	0.046	A"	0.9794
528.6	18.92	0.389	A'	0.9794
527.6	18.95	0.123	A'	0.9794
525.2	19.04	0.427	A"	0.9794
514.2	19.45	0.958	A'	0.9794
488.2	20.48	1.36	A'	0.9794
478.1	20.92	0.234	A"	0.9794
463.4	21.58	0.0095	A"	0.9794
450.4	22.2	0.578	A'	0.9794
435.6	22.96	3.48	A'	0.9794
415.4	24.07	0.103	A"	0.9794
391.6	25.54	1.57	A'	0.9794
370.5	26.99	0.822	A'	0.9794
369.1	27.09	0.0024	A"	0.9794
363.9	27.48	0.009	A"	0.9794
362	27.63	1.74	A'	0.9794
354.8	28.18	0.61	A"	0.9794
339.9	29.42	0.633	A"	0.9794
308.9	32.38	2.32	A"	0.9794
304.7	32.82	9.21	A'	0.9794
299.4	33.4	0.101	A"	0.9794
292.3	34.21	2.16	A'	0.9794
272.2	36.74	0.884	A'	0.9794
253.6	39.43	0.12	A"	0.9794
251.3	39.79	12.9	A'	0.9794
243.7	41.03	0.592	A"	0.9794
207.2	48.27	0.0049	A"	0.9794
180.9	55.29	0.0085	A"	0.9794
171.9	58.18	0.03	A"	0.9794
155.9	64.15	0.0332	A"	0.9794
111.9	89.4	0.104	A"	0.9794
88.03	113.6	0.0096	A"	0.9794
79.76	125.4	0.611	A"	0.9794
52.88	189.1	0.0187	A"	0.9794
37.69	265.3	0.0018	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