NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.215	22.7	A'	0.9597
3110	3.216	40.1	A'	0.9597
3099	3.226	8.14	A'	0.9597
3095	3.231	1.54	A'	0.9597
3089	3.237	13.7	A'	0.9597
3088	3.238	24.1	A'	0.9597
3084	3.243	8.23	A'	0.9597
3080	3.247	11.7	A'	0.9597
3077	3.25	41.5	A'	0.9597
3075	3.253	39.7	A'	0.9597
3070	3.257	6.35	A'	0.9597
3068	3.26	17.2	A'	0.9597
3066	3.262	29.8	A'	0.9597
3061	3.267	17.4	A'	0.9597
3060	3.268	10.3	A'	0.9597
3054	3.274	13.3	A'	0.9597
3053	3.275	7.69	A'	0.9597
3050	3.278	4.74	A'	0.9597
3050	3.279	0.877	A'	0.9597
3047	3.282	0.746	A'	0.9597
1626	6.151	1.36	A'	0.9691
1624	6.158	3.1	A'	0.9691
1621	6.168	0.5	A'	0.9691
1616	6.188	1.99	A'	0.9691
1615	6.19	1.55	A'	0.9691
1608	6.218	0.396	A'	0.9691
1600	6.25	0.582	A'	0.9691
1580	6.33	4.02	A'	0.9691
1566	6.386	0.76	A'	0.9691
1557	6.421	3.05	A'	0.9691
1529	6.541	3.02	A'	0.9691
1527	6.549	1.44	A'	0.9691
1508	6.633	6.8	A'	0.9691
1497	6.678	13.1	A'	0.9691
1479	6.763	3.9	A'	0.9691
1464	6.833	9.57	A'	0.9691
1449	6.9	3.17	A'	0.9691
1443	6.929	19.2	A'	0.9691
1434	6.974	2.08	A'	0.9691
1430	6.991	4.11	A'	0.9691
1423	7.028	3.86	A'	0.9691
1410	7.092	0.952	A'	0.9691
1384	7.226	0.794	A'	0.9691
1373	7.284	0.0299	A'	0.9691
1367	7.313	0.0015	A'	0.9691
1358	7.365	2.71	A'	0.9691
1352	7.399	0.491	A'	0.9691
1338	7.475	0.174	A'	0.9691
1335	7.488	4.63	A'	0.9691
1319	7.582	0.345	A'	0.9691
1292	7.743	0.0221	A'	0.9691
1290	7.751	1.17	A'	0.9691
1282	7.802	3.74	A'	0.9691
1272	7.864	10.8	A'	0.9691
1256	7.96	4.17	A'	0.9691
1241	8.058	6.36	A'	0.9691
1235	8.096	3.68	A'	0.9691
1228	8.142	3.08	A'	0.9691
1221	8.189	1.05	A'	0.9691
1213	8.247	3.19	A'	0.9691
1209	8.273	1.12	A'	0.9691
1199	8.342	0.052	A'	0.9691
1194	8.375	1.78	A'	0.9691
1177	8.498	2.98	A'	0.9691
1165	8.58	5.71	A'	0.9691
1162	8.609	0.774	A'	0.9691
1155	8.659	0.115	A'	0.9691
1148	8.71	0.185	A'	0.9691
1144	8.738	1.79	A'	0.9691
1129	8.861	0.487	A'	0.9691
1102	9.073	0.969	A'	0.9691
1078	9.273	0.159	A'	0.9794
1058	9.455	0.563	A'	0.9794
1049	9.531	5.15	A'	0.9794
1043	9.587	2.5	A'	0.9794
980.1	10.2	2.03	A'	0.9794
965.6	10.36	0.0812	A"	0.9794
965.4	10.36	0.0112	A"	0.9794
953.4	10.49	0.001	A"	0.9794
945.4	10.58	1.35	A"	0.9794
940	10.64	0	A"	0.9794
929.8	10.75	0.0006	A"	0.9794
925.2	10.81	4.43	A"	0.9794
924.7	10.81	0.617	A'	0.9794
913.4	10.95	1.22	A"	0.9794
906.2	11.03	0.318	A"	0.9794
886	11.29	0.163	A'	0.9794
876.9	11.4	1.22	A"	0.9794
875.6	11.42	2.75	A'	0.9794
868.8	11.51	0.868	A'	0.9794
864.3	11.57	25.2	A"	0.9794
861.7	11.61	31	A"	0.9794
859.3	11.64	6.38	A"	0.9794
848.1	11.79	27.1	A'	0.9794
833.9	11.99	1.53	A'	0.9794
824.3	12.13	12.5	A"	0.9794
817.1	12.24	15.5	A"	0.9794
807.3	12.39	3.91	A"	0.9794
802.6	12.46	26	A"	0.9794
797.7	12.54	27.7	A"	0.9794
787.4	12.7	0.368	A"	0.9794
775.2	12.9	0.0051	A"	0.9794
768.7	13.01	9.5	A'	0.9794
756.3	13.22	0.161	A'	0.9794
755.6	13.23	57.4	A"	0.9794
745.4	13.41	5.27	A"	0.9794
741.5	13.49	9.36	A"	0.9794
734.4	13.62	2.96	A'	0.9794
715.7	13.97	1.72	A'	0.9794
714.4	14	0.0253	A"	0.9794
693.3	14.42	1.68	A"	0.9794
686.2	14.57	19.9	A'	0.9794
661.4	15.12	2.37	A"	0.9794
645.7	15.49	0.117	A'	0.9794
615.6	16.24	4.66	A'	0.9794
605.8	16.51	0.993	A"	0.9794
600.8	16.64	0.86	A"	0.9794
591.2	16.92	2.65	A'	0.9794
558.9	17.89	0.309	A"	0.9794
556.9	17.96	1.7	A'	0.9794
541.6	18.46	4.11	A'	0.9794
541.3	18.47	3.72	A"	0.9794
525.6	19.03	0.204	A"	0.9794
523	19.12	32.7	A'	0.9794
520.1	19.23	0.107	A"	0.9794
518.2	19.3	0.0955	A'	0.9794
498.2	20.07	1.78	A'	0.9794
492.8	20.29	0.665	A"	0.9794
478.8	20.89	0.276	A'	0.9794
464.9	21.51	4.64	A'	0.9794
447.3	22.36	2.12	A'	0.9794
446.9	22.38	0.0526	A"	0.9794
432.8	23.11	5.97	A"	0.9794
418.9	23.87	1.96	A'	0.9794
402.6	24.84	1.38	A"	0.9794
379.1	26.38	0.0156	A"	0.9794
372.1	26.88	3.14	A'	0.9794
357.2	28	0.156	A"	0.9794
303.4	32.96	0.279	A'	0.9794
295.2	33.87	0.312	A"	0.9794
276.6	36.15	0.476	A"	0.9794
255.4	39.15	0.201	A'	0.9794
236.5	42.28	4.1	A"	0.9794
226.1	44.22	1.2	A"	0.9794
187.5	53.34	0.0008	A"	0.9794
160.7	62.21	0.0152	A'	0.9794
156.1	64.07	0.163	A"	0.9794
149.9	66.7	0.0504	A'	0.9794
137.7	72.61	0.124	A"	0.9794
104.3	95.83	0.101	A"	0.9794
81.49	122.7	0.154	A"	0.9794
65.85	151.9	0.112	A'	0.9794
55.22	181.1	0.0004	A"	0.9794
46.7	214.2	0.0001	A"	0.9794
28.23	354.2	0.0026	A"	0.9794
17.12	584	0.0615	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