NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.213	29.9	A'	0.9597
3103	3.223	28.6	A'	0.9597
3092	3.234	1.23	A'	0.9597
3091	3.235	0.0225	A'	0.9597
3089	3.238	21.9	A'	0.9597
3081	3.245	14.5	A'	0.9597
3077	3.25	30.9	A'	0.9597
3075	3.252	49.3	A'	0.9597
3070	3.257	1.19	A'	0.9597
3067	3.26	51.6	A'	0.9597
3067	3.261	20.2	A'	0.9597
3061	3.267	17.4	A'	0.9597
3060	3.268	5.17	A'	0.9597
3055	3.273	34.2	A'	0.9597
3054	3.274	6.38	A'	0.9597
3051	3.278	3.19	A'	0.9597
3050	3.279	1.27	A'	0.9597
3049	3.28	20.3	A'	0.9597
3047	3.282	3.72	A'	0.9597
3045	3.284	0.764	A'	0.9597
1631	6.133	5.37	A'	0.9691
1626	6.151	0.204	A'	0.9691
1624	6.158	0.622	A'	0.9691
1616	6.19	0.869	A'	0.9691
1614	6.194	2.98	A'	0.9691
1607	6.221	1.3	A'	0.9691
1590	6.288	0.635	A'	0.9691
1581	6.323	1.46	A'	0.9691
1560	6.41	4.42	A'	0.9691
1559	6.416	1.56	A'	0.9691
1538	6.503	0.324	A'	0.9691
1529	6.54	1.54	A'	0.9691
1508	6.633	0.929	A'	0.9691
1495	6.688	18.2	A'	0.9691
1474	6.782	15.2	A'	0.9691
1462	6.838	20.5	A'	0.9691
1449	6.903	1.68	A'	0.9691
1441	6.939	1.25	A'	0.9691
1430	6.995	3.59	A'	0.9691
1423	7.028	0.607	A'	0.9691
1417	7.055	0.165	A'	0.9691
1400	7.142	0.76	A'	0.9691
1396	7.163	0.4	A'	0.9691
1388	7.204	0.251	A'	0.9691
1364	7.333	3.05	A'	0.9691
1358	7.366	7.09	A'	0.9691
1345	7.438	0.764	A'	0.9691
1340	7.462	1.59	A'	0.9691
1328	7.53	2.52	A'	0.9691
1307	7.649	0.182	A'	0.9691
1299	7.698	1.03	A'	0.9691
1283	7.794	0.645	A'	0.9691
1283	7.796	1.23	A'	0.9691
1262	7.922	10.5	A'	0.9691
1260	7.938	4.86	A'	0.9691
1246	8.025	2.15	A'	0.9691
1239	8.068	8.78	A'	0.9691
1232	8.12	0.655	A'	0.9691
1227	8.15	2.22	A'	0.9691
1214	8.239	0.466	A'	0.9691
1202	8.318	1.17	A'	0.9691
1196	8.362	1.45	A'	0.9691
1193	8.379	0.115	A'	0.9691
1185	8.438	1.54	A'	0.9691
1165	8.583	3.77	A'	0.9691
1160	8.62	0.132	A'	0.9691
1153	8.67	0.26	A'	0.9691
1152	8.683	2.8	A'	0.9691
1145	8.737	0.558	A'	0.9691
1132	8.835	3.44	A'	0.9691
1101	9.086	1.16	A'	0.9691
1079	9.265	0.042	A'	0.9794
1053	9.501	3.11	A'	0.9794
1047	9.547	2.88	A'	0.9794
1033	9.678	1.81	A'	0.9794
983.9	10.16	1.56	A'	0.9794
965.4	10.36	0.0033	A"	0.9794
965.1	10.36	0.156	A"	0.9794
954.6	10.48	0.0499	A"	0.9794
949.2	10.54	0.929	A"	0.9794
935.8	10.69	0.0094	A"	0.9794
924.8	10.81	0.0006	A"	0.9794
924.3	10.82	7.37	A"	0.9794
922.6	10.84	0.891	A'	0.9794
911.3	10.97	2.11	A"	0.9794
897.6	11.14	23.7	A"	0.9794
880.4	11.36	39.6	A"	0.9794
876.3	11.41	1.48	A'	0.9794
869.8	11.5	0.476	A'	0.9794
868.3	11.52	1.53	A"	0.9794
861.7	11.6	3.68	A"	0.9794
859.3	11.64	1.7	A"	0.9794
856.3	11.68	22.8	A'	0.9794
835.9	11.96	0.02	A"	0.9794
828.1	12.08	6	A'	0.9794
820.6	12.19	9.3	A"	0.9794
816.5	12.25	0.633	A'	0.9794
813.8	12.29	21	A"	0.9794
805.1	12.42	44.9	A"	0.9794
793	12.61	7.29	A"	0.9794
782.8	12.77	2.86	A'	0.9794
779.5	12.83	1.08	A"	0.9794
778.1	12.85	1.2	A"	0.9794
751.1	13.31	41.8	A"	0.9794
747.6	13.38	3.27	A'	0.9794
744.7	13.43	18.5	A"	0.9794
741.3	13.49	5.04	A"	0.9794
736.2	13.58	0.45	A'	0.9794
734.2	13.62	0	A"	0.9794
719.6	13.9	3.74	A'	0.9794
692.1	14.45	0.273	A"	0.9794
675.3	14.81	8.61	A'	0.9794
673.2	14.86	1.99	A"	0.9794
661.9	15.11	7.46	A'	0.9794
631.8	15.83	1.38	A'	0.9794
616.4	16.22	0.529	A"	0.9794
588.4	17	1.92	A"	0.9794
585.2	17.09	2.34	A'	0.9794
561.5	17.81	1.61	A'	0.9794
550	18.18	2	A"	0.9794
549.7	18.19	0.354	A'	0.9794
531.8	18.8	2.53	A"	0.9794
531.6	18.81	0.599	A"	0.9794
526.7	18.99	5.96	A'	0.9794
519	19.27	13.7	A'	0.9794
514.9	19.42	0.059	A"	0.9794
499.2	20.03	0.433	A'	0.9794
472.8	21.15	2.29	A'	0.9794
464.8	21.52	0.707	A"	0.9794
463.9	21.56	10.9	A'	0.9794
459.5	21.76	4.19	A"	0.9794
454.9	21.98	0.0627	A'	0.9794
422.5	23.67	0.531	A"	0.9794
413.5	24.18	0.091	A'	0.9794
406.4	24.6	1.26	A"	0.9794
397.7	25.14	1.37	A"	0.9794
349.1	28.65	1.65	A'	0.9794
341.9	29.24	0.301	A"	0.9794
316.8	31.56	0.955	A"	0.9794
308.9	32.38	1.46	A'	0.9794
279.5	35.78	0.511	A"	0.9794
249.3	40.11	4.13	A"	0.9794
229.5	43.57	0.0323	A'	0.9794
209.3	47.78	0.0413	A"	0.9794
199.1	50.24	0.0084	A"	0.9794
188	53.2	0.382	A'	0.9794
177.8	56.24	0.6	A"	0.9794
139.3	71.78	0.0321	A'	0.9794
123.6	80.91	0.0218	A"	0.9794
97.82	102.2	0.162	A"	0.9794
94.26	106.1	0.0295	A"	0.9794
58.13	172	0.0828	A'	0.9794
55.3	180.8	0.177	A"	0.9794
50.15	199.4	0	A"	0.9794
25.84	387	0.0163	A"	0.9794
20.91	478.2	0.061	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