NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3131	3.194	11.3	A'	0.9595
3107	3.218	37.1	A'	0.9595
3106	3.219	41.2	A'	0.9595
3104	3.222	34.2	A'	0.9595
3093	3.233	11.7	A'	0.9595
3089	3.237	10.9	A'	0.9595
3084	3.242	20.2	A'	0.9595
3083	3.243	32.7	A'	0.9595
3081	3.246	12.2	A'	0.9595
3080	3.247	10.9	A'	0.9595
3079	3.248	45.5	A'	0.9595
3073	3.254	54.7	A'	0.9595
3068	3.26	25.7	A'	0.9595
3062	3.266	20.8	A'	0.9595
3059	3.269	0.922	A'	0.9595
3054	3.274	5.11	A'	0.9595
3054	3.275	15	A'	0.9595
3052	3.276	0.272	A'	0.9595
3050	3.279	0.713	A'	0.9595
3048	3.281	5.78	A'	0.9595
1607	6.221	0.113	A'	0.9523
1597	6.261	1.81	A'	0.9523
1595	6.27	0.704	A'	0.9523
1589	6.294	0.753	A'	0.9523
1583	6.318	1.34	A'	0.9523
1577	6.342	1.31	A'	0.9523
1575	6.35	7.57	A'	0.9523
1551	6.449	0.479	A'	0.9523
1544	6.478	0.22	A'	0.9523
1537	6.504	0.391	A'	0.9523
1508	6.63	1.19	A'	0.9523
1499	6.671	30.8	A'	0.9523
1488	6.723	36.8	A'	0.9523
1475	6.778	8.69	A'	0.9523
1465	6.827	0.441	A'	0.9523
1452	6.886	1.39	A'	0.9523
1442	6.932	14	A'	0.9523
1436	6.963	1.03	A'	0.9523
1429	7	6.57	A'	0.9523
1425	7.018	3.62	A'	0.9523
1418	7.05	18	A'	0.9523
1380	7.248	1.8	A'	0.9523
1375	7.273	4.25	A'	0.9523
1352	7.396	0.363	A'	0.9523
1346	7.431	4.26	A'	0.9523
1342	7.453	1.61	A'	0.9523
1338	7.474	1.05	A'	0.9523
1331	7.514	1.87	A'	0.9523
1321	7.572	0.961	A'	0.9523
1309	7.639	1.27	A'	0.9523
1300	7.693	0.853	A'	0.9523
1296	7.715	0.075	A'	0.9523
1289	7.758	5.1	A'	0.9523
1266	7.901	1.07	A'	0.9523
1265	7.908	1.5	A'	0.9523
1244	8.04	6.09	A'	0.9523
1240	8.066	7.41	A'	0.9523
1230	8.129	0.254	A'	0.9523
1220	8.196	6.22	A'	0.9523
1212	8.254	4.45	A'	0.9523
1197	8.352	5.59	A'	0.9523
1191	8.399	2.88	A'	0.9523
1186	8.43	0.963	A'	0.9523
1180	8.471	1.2	A'	0.9523
1171	8.539	1.34	A'	0.9523
1170	8.55	4.78	A'	0.9523
1166	8.578	0.757	A'	0.9523
1144	8.741	0.599	A'	0.9523
1128	8.862	0.395	A'	0.9523
1111	9.002	0.108	A'	0.9523
1079	9.272	0.0913	A'	0.9523
1054	9.484	3.38	A'	0.9563
1041	9.609	2.12	A'	0.9563
1034	9.674	0.938	A'	0.9563
1022	9.789	2.6	A'	0.9563
1008	9.918	1.3	A'	0.9563
987	10.13	0.0003	A"	0.9563
986.2	10.14	0.0811	A"	0.9563
980.3	10.2	0.0027	A"	0.9563
969	10.32	1.67	A'	0.9563
964.1	10.37	0.0003	A"	0.9563
956.2	10.46	0.44	A"	0.9563
952.9	10.49	4.61	A"	0.9563
941.2	10.63	2.75	A"	0.9563
936.1	10.68	1.68	A"	0.9563
927	10.79	2.06	A'	0.9563
895.3	11.17	3.64	A'	0.9563
895.3	11.17	1.6	A"	0.9563
883.7	11.32	0.098	A"	0.9563
880.2	11.36	0.082	A'	0.9563
872.6	11.46	85.6	A"	0.9563
865.5	11.55	2.04	A"	0.9563
861.8	11.6	0.266	A"	0.9563
861.1	11.61	3.58	A'	0.9563
851.6	11.74	0.235	A"	0.9563
841.4	11.89	0.288	A"	0.9563
818.2	12.22	26.5	A"	0.9563
807.5	12.38	15	A"	0.9563
805.8	12.41	0.319	A'	0.9563
785.7	12.73	0.626	A'	0.9563
775.2	12.9	0.352	A"	0.9563
762.5	13.12	59.8	A"	0.9563
757.4	13.2	29.5	A"	0.9563
749	13.35	1.66	A"	0.9563
745.6	13.41	38.4	A"	0.9563
744.1	13.44	3.03	A"	0.9563
728.6	13.73	0.0633	A'	0.9563
720.8	13.87	0.213	A"	0.9563
710.6	14.07	3.26	A'	0.9563
707.5	14.13	1.77	A"	0.9563
698.8	14.31	4.77	A'	0.9563
689.3	14.51	5.47	A'	0.9563
677.6	14.76	7.91	A"	0.9563
644.6	15.51	2.3	A'	0.9563
632.9	15.8	2.38	A'	0.9563
632.1	15.82	4.64	A"	0.9563
619	16.16	3.5	A'	0.9563
596.5	16.76	0.358	A'	0.9563
574.9	17.4	0.863	A"	0.9563
571.9	17.49	6.5	A'	0.9563
557.8	17.93	0.796	A'	0.9563
550.8	18.15	1.53	A"	0.9563
541.9	18.45	0.0006	A"	0.9563
534.8	18.7	1.75	A'	0.9563
525.5	19.03	0.402	A"	0.9563
504.5	19.82	2.26	A'	0.9563
490.2	20.4	7.57	A'	0.9563
484.1	20.66	1.88	A"	0.9563
468.2	21.36	11.1	A"	0.9563
449.5	22.25	0.231	A"	0.9563
446.4	22.4	3.47	A'	0.9563
425.4	23.51	0.0613	A"	0.9563
423.8	23.6	0.633	A'	0.9563
420.4	23.79	5.31	A"	0.9563
396.4	25.22	0.0029	A"	0.9563
386.4	25.88	0.17	A'	0.9563
338.6	29.53	0.0162	A"	0.9563
316	31.64	0.851	A'	0.9563
310	32.26	0.0449	A"	0.9563
302.3	33.08	0.212	A'	0.9563
282.8	35.36	1.61	A"	0.9563
230.1	43.45	1.1	A"	0.9563
220.1	45.44	0.483	A"	0.9563
214.5	46.62	0.166	A'	0.9563
190.6	52.46	0.0212	A'	0.9563
183.8	54.4	0.747	A"	0.9563
153.5	65.16	0.222	A'	0.9563
152.4	65.63	0.0001	A"	0.9563
125.8	79.49	0.126	A"	0.9563
93.38	107.1	0.0541	A"	0.9563
72.08	138.7	0.316	A"	0.9563
65.82	151.9	0.0447	A'	0.9563
55.63	179.7	0.214	A"	0.9563
34.76	287.7	0.154	A"	0.9563
20.74	482.2	0.0269	A"	0.9563
14.95	668.7	0.0011	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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