NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3128	3.197	12.4	A'	0.9597
3104	3.221	33.8	A'	0.9597
3100	3.226	21.6	A'	0.9597
3095	3.231	6.36	A'	0.9597
3089	3.238	12.4	A'	0.9597
3086	3.24	4.94	A'	0.9597
3079	3.248	55.1	A'	0.9597
3076	3.251	49.7	A'	0.9597
3075	3.252	5.96	A'	0.9597
3066	3.261	31.9	A'	0.9597
3061	3.267	22	A'	0.9597
3056	3.272	17.1	A'	0.9597
3055	3.273	14.7	A'	0.9597
3055	3.273	8.58	A'	0.9597
3054	3.274	13.8	A'	0.9597
3053	3.275	1.06	A'	0.9597
3050	3.279	0.91	A'	0.9597
3049	3.28	5.06	A'	0.9597
3046	3.283	7.14	A'	0.9597
3045	3.284	6.3	A'	0.9597
1634	6.122	1.91	A'	0.9691
1626	6.149	2.26	A'	0.9691
1622	6.164	5.86	A'	0.9691
1617	6.185	0.59	A'	0.9691
1614	6.194	5.45	A'	0.9691
1606	6.227	8.5	A'	0.9691
1595	6.271	0.464	A'	0.9691
1586	6.305	5.45	A'	0.9691
1559	6.413	0.42	A'	0.9691
1556	6.425	6.44	A'	0.9691
1541	6.49	0.0001	A'	0.9691
1524	6.56	8.03	A'	0.9691
1491	6.706	2.5	A'	0.9691
1488	6.722	1.38	A'	0.9691
1473	6.79	0.993	A'	0.9691
1470	6.804	5.72	A'	0.9691
1445	6.918	3.65	A'	0.9691
1435	6.967	1.62	A'	0.9691
1435	6.968	3.84	A'	0.9691
1427	7.007	3.53	A'	0.9691
1424	7.023	8.49	A'	0.9691
1395	7.167	0.447	A'	0.9691
1387	7.211	0.657	A'	0.9691
1376	7.266	0.917	A'	0.9691
1362	7.343	6.8	A'	0.9691
1362	7.344	6.45	A'	0.9691
1358	7.363	3.01	A'	0.9691
1351	7.4	1.25	A'	0.9691
1332	7.506	0.151	A'	0.9691
1321	7.572	0.902	A'	0.9691
1306	7.654	0.665	A'	0.9691
1290	7.752	2.61	A'	0.9691
1280	7.813	0.0469	A'	0.9691
1272	7.859	5.52	A'	0.9691
1263	7.917	0.663	A'	0.9691
1260	7.938	0.366	A'	0.9691
1250	7.997	10.8	A'	0.9691
1235	8.096	0.103	A'	0.9691
1224	8.168	9.87	A'	0.9691
1209	8.268	14.7	A'	0.9691
1202	8.317	1.99	A'	0.9691
1193	8.384	0.559	A'	0.9691
1177	8.5	0.316	A'	0.9691
1175	8.514	0.559	A'	0.9691
1168	8.559	0.403	A'	0.9691
1164	8.592	1.45	A'	0.9691
1157	8.645	2.44	A'	0.9691
1148	8.714	2.43	A'	0.9691
1141	8.762	0.611	A'	0.9691
1129	8.856	1.63	A'	0.9691
1086	9.205	0.0709	A'	0.9691
1079	9.272	0.635	A'	0.9794
1046	9.563	4.35	A'	0.9794
1021	9.799	1.59	A'	0.9794
1018	9.827	1.05	A'	0.9794
989.5	10.11	0.133	A'	0.9794
969.4	10.32	0.005	A"	0.9794
965.7	10.35	0.0908	A"	0.9794
945.7	10.57	0.0195	A"	0.9794
941.9	10.62	1.23	A"	0.9794
937.2	10.67	1.39	A"	0.9794
934.6	10.7	1.57	A"	0.9794
930.2	10.75	0.0177	A"	0.9794
926.7	10.79	6.4	A'	0.9794
921.2	10.86	3.26	A"	0.9794
900	11.11	4.31	A'	0.9794
892.6	11.2	0.679	A"	0.9794
884.5	11.31	33.5	A"	0.9794
870.3	11.49	3.21	A'	0.9794
865.5	11.55	1.8	A'	0.9794
864.3	11.57	52.2	A"	0.9794
860.3	11.62	1.12	A"	0.9794
843.5	11.86	0.497	A'	0.9794
841.7	11.88	0.294	A"	0.9794
834.9	11.98	24.1	A"	0.9794
817.4	12.23	18.2	A"	0.9794
812.9	12.3	8.3	A"	0.9794
805.1	12.42	1.26	A'	0.9794
804.8	12.42	0.411	A"	0.9794
797.1	12.55	6.86	A"	0.9794
789.2	12.67	1.6	A'	0.9794
777.8	12.86	0.0099	A"	0.9794
763.3	13.1	2.21	A"	0.9794
755.6	13.23	1.41	A"	0.9794
749.3	13.35	40.6	A"	0.9794
743.5	13.45	23.2	A"	0.9794
735.2	13.6	0.297	A'	0.9794
723.9	13.81	12.7	A'	0.9794
721.3	13.86	4.41	A"	0.9794
710.1	14.08	9.53	A"	0.9794
701.9	14.25	18.4	A'	0.9794
687	14.56	3.61	A'	0.9794
658.4	15.19	0.967	A'	0.9794
654.4	15.28	0.0075	A"	0.9794
623.3	16.04	5.71	A'	0.9794
610.5	16.38	0.171	A"	0.9794
601.3	16.63	0.281	A'	0.9794
590.5	16.94	1.37	A"	0.9794
563.2	17.76	11.4	A'	0.9794
562	17.79	0.234	A"	0.9794
553.3	18.07	2.57	A'	0.9794
541	18.48	7.75	A'	0.9794
533.7	18.74	0.0024	A"	0.9794
526.9	18.98	0.294	A"	0.9794
510.2	19.6	12.2	A'	0.9794
496	20.16	0.938	A'	0.9794
489.7	20.42	0.715	A'	0.9794
482.9	20.71	0.572	A"	0.9794
482.3	20.73	0.629	A"	0.9794
470.7	21.24	7.65	A"	0.9794
463.8	21.56	1.52	A'	0.9794
441.9	22.63	1.98	A'	0.9794
435.2	22.98	3.94	A"	0.9794
411.6	24.29	2.27	A'	0.9794
407.4	24.54	0.386	A"	0.9794
384.5	26.01	0.321	A"	0.9794
343	29.16	1.65	A'	0.9794
333.8	29.96	2.34	A"	0.9794
309.7	32.28	0.0964	A"	0.9794
290.5	34.43	0.419	A'	0.9794
275.2	36.34	0.118	A"	0.9794
257.3	38.86	0.614	A'	0.9794
254.2	39.34	0.464	A"	0.9794
213	46.94	0.0983	A"	0.9794
204.9	48.8	1.58	A"	0.9794
181.3	55.15	0.262	A'	0.9794
150.5	66.45	0.0945	A"	0.9794
135.5	73.81	0.133	A'	0.9794
134.8	74.18	0.753	A"	0.9794
101.6	98.4	0.333	A"	0.9794
94.37	106	0.0245	A"	0.9794
68.99	144.9	0.224	A"	0.9794
60.09	166.4	0.108	A'	0.9794
42.98	232.7	0.0005	A"	0.9794
28.5	350.9	0.0089	A"	0.9794
15.92	628	0.0417	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