NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	1.46	A'	0.9597
3106	3.219	0.687	A'	0.9597
3105	3.22	1.1	A'	0.9597
3104	3.222	4.75	A'	0.9597
3096	3.23	2.71	A'	0.9597
3095	3.231	0.279	A'	0.9597
3094	3.232	1.84	A'	0.9597
3094	3.232	1.36	A'	0.9597
3094	3.232	1.58	A'	0.9597
3086	3.241	0.707	A'	0.9597
3084	3.242	1.03	A'	0.9597
3084	3.243	0.461	A'	0.9597
3082	3.244	0.0507	A'	0.9597
3082	3.245	0.0611	A'	0.9597
3081	3.245	1.25	A'	0.9597
3081	3.246	0.425	A'	0.9597
3078	3.249	0.569	A'	0.9597
3076	3.251	1.57	A'	0.9597
3075	3.252	0.298	A'	0.9597
3075	3.253	0.98	A'	0.9597
1597	6.263	24	A'	0.9691
1590	6.29	598	A'	0.9691
1576	6.346	222	A'	0.9691
1565	6.388	167	A'	0.9691
1560	6.411	138	A'	0.9691
1554	6.436	26.5	A'	0.9691
1539	6.499	22.8	A'	0.9691
1532	6.527	122	A'	0.9691
1528	6.543	286	A'	0.9691
1520	6.581	176	A'	0.9691
1499	6.67	107	A'	0.9691
1495	6.688	35.1	A'	0.9691
1481	6.752	262	A'	0.9691
1474	6.786	21.1	A'	0.9691
1460	6.848	7.77	A'	0.9691
1454	6.876	117	A'	0.9691
1438	6.955	0.533	A'	0.9691
1435	6.971	108	A'	0.9691
1426	7.011	3.73	A'	0.9691
1424	7.021	48.6	A'	0.9691
1418	7.05	3.98	A'	0.9691
1414	7.072	192	A'	0.9691
1380	7.248	16	A'	0.9691
1372	7.287	59	A'	0.9691
1368	7.311	206	A'	0.9691
1360	7.354	2.36	A'	0.9691
1348	7.421	299	A'	0.9691
1340	7.462	494	A'	0.9691
1314	7.609	654	A'	0.9691
1305	7.662	347	A'	0.9691
1297	7.707	110	A'	0.9691
1286	7.777	105	A'	0.9691
1278	7.827	46.6	A'	0.9691
1268	7.884	195	A'	0.9691
1257	7.954	207	A'	0.9691
1251	7.997	27.1	A'	0.9691
1233	8.108	20.8	A'	0.9691
1228	8.144	83.9	A'	0.9691
1221	8.19	836	A'	0.9691
1211	8.259	253	A'	0.9691
1207	8.288	253	A'	0.9691
1198	8.35	109	A'	0.9691
1192	8.39	17.3	A'	0.9691
1183	8.452	106	A'	0.9691
1177	8.496	61.4	A'	0.9691
1170	8.546	0.0298	A'	0.9691
1165	8.586	78.1	A'	0.9691
1137	8.799	118	A'	0.9691
1127	8.869	146	A'	0.9691
1118	8.946	173	A'	0.9691
1099	9.097	153	A'	0.9691
1082	9.242	1.35e+3	A'	0.9794
1037	9.647	8.86	A'	0.9794
1034	9.67	7.67	A'	0.9794
1005	9.952	0.0611	A"	0.9794
1001	9.992	0.0871	A"	0.9794
984.9	10.15	0.0046	A"	0.9794
981.4	10.19	0.336	A"	0.9794
980.8	10.2	9.2	A'	0.9794
977.5	10.23	0.131	A"	0.9794
969.6	10.31	4.16	A"	0.9794
966.9	10.34	3.4	A'	0.9794
962.9	10.39	26.3	A'	0.9794
956.1	10.46	2.5	A"	0.9794
923.8	10.82	37.8	A"	0.9794
916.7	10.91	37.1	A"	0.9794
906	11.04	15.9	A"	0.9794
899.5	11.12	7.49	A"	0.9794
897.1	11.15	0.289	A'	0.9794
878.9	11.38	3.4	A"	0.9794
865.9	11.55	13.7	A"	0.9794
863.4	11.58	78.2	A'	0.9794
862.1	11.6	0.0223	A"	0.9794
856.8	11.67	1.22	A"	0.9794
839.7	11.91	1.48	A'	0.9794
838.4	11.93	3.76	A'	0.9794
832.6	12.01	3.27	A"	0.9794
822.9	12.15	10.1	A"	0.9794
809.2	12.36	19.4	A"	0.9794
791.5	12.63	6.63	A'	0.9794
771.8	12.96	2.85	A"	0.9794
768.5	13.01	14	A'	0.9794
760.4	13.15	0.0757	A"	0.9794
757.3	13.2	50.2	A"	0.9794
753.4	13.27	3.19	A"	0.9794
748.5	13.36	11	A"	0.9794
735.2	13.6	15.6	A'	0.9794
732.7	13.65	6.1	A"	0.9794
726.7	13.76	3.78	A'	0.9794
703.5	14.22	3.12	A'	0.9794
692.2	14.45	8.9	A"	0.9794
662.9	15.08	0.0372	A"	0.9794
652.7	15.32	5.31	A'	0.9794
646.4	15.47	11.6	A'	0.9794
630.8	15.85	8.1	A'	0.9794
617.5	16.19	0.0006	A"	0.9794
608.4	16.44	6.16	A'	0.9794
581	17.21	23.8	A'	0.9794
553.1	18.08	14.3	A'	0.9794
545.6	18.33	0.542	A"	0.9794
538.9	18.56	7.13	A'	0.9794
518.2	19.3	0.0498	A"	0.9794
509.2	19.64	0.549	A"	0.9794
502.7	19.89	78.9	A'	0.9794
499	20.04	1.27	A"	0.9794
494.1	20.24	93.9	A'	0.9794
488.7	20.46	1.46	A"	0.9794
474.9	21.06	12.2	A'	0.9794
457.9	21.84	23.7	A'	0.9794
437	22.88	13.3	A"	0.9794
427.5	23.39	2.75	A"	0.9794
412.5	24.24	11.2	A"	0.9794
403.8	24.77	0.0002	A"	0.9794
396	25.25	11	A'	0.9794
391.5	25.54	0.0238	A"	0.9794
390.4	25.62	75.6	A'	0.9794
327.1	30.57	0.092	A"	0.9794
313.8	31.87	41.1	A'	0.9794
305.5	32.74	0.0031	A"	0.9794
288	34.72	44.9	A'	0.9794
265.1	37.72	0.0234	A"	0.9794
254.5	39.29	2.31	A"	0.9794
248.5	40.24	29.4	A'	0.9794
221.2	45.2	0.662	A"	0.9794
196.1	50.98	64.2	A'	0.9794
190.5	52.49	0.152	A"	0.9794
154.9	64.54	0.184	A"	0.9794
141.7	70.55	0.412	A"	0.9794
116	86.24	1.35	A'	0.9794
102.4	97.7	0.732	A"	0.9794
95.09	105.2	0.649	A"	0.9794
62.3	160.5	2.79	A"	0.9794
51.9	192.7	0.0649	A"	0.9794
47.58	210.2	0.0709	A'	0.9794
29.46	339.4	0.592	A"	0.9794
13.54	738.6	0.0224	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