NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	33.8	A'	0.9597
3098	3.228	15.8	A'	0.9597
3087	3.24	4.8	A'	0.9597
3079	3.247	53.1	A'	0.9597
3078	3.249	8.04	A'	0.9597
3076	3.251	50.1	A'	0.9597
3074	3.253	1.07	A'	0.9597
3068	3.26	61	A'	0.9597
3067	3.261	20.7	A'	0.9597
3062	3.266	4.83	A'	0.9597
3061	3.267	21.5	A'	0.9597
3056	3.273	12.2	A'	0.9597
3055	3.274	18.5	A'	0.9597
3053	3.275	4.08	A'	0.9597
3051	3.278	4.22	A'	0.9597
3050	3.279	0.953	A'	0.9597
3049	3.28	10.7	A'	0.9597
3048	3.281	14	A'	0.9597
3045	3.284	6.45	A'	0.9597
3045	3.284	4.21	A'	0.9597
1634	6.119	2.48	A'	0.9691
1629	6.139	1.26	A'	0.9691
1625	6.155	2.29	A'	0.9691
1620	6.171	1.26	A'	0.9691
1611	6.208	0.219	A'	0.9691
1605	6.23	1.8	A'	0.9691
1598	6.256	8.18	A'	0.9691
1581	6.325	0.27	A'	0.9691
1564	6.393	1.35	A'	0.9691
1555	6.43	2.74	A'	0.9691
1538	6.5	4.24	A'	0.9691
1522	6.569	8.57	A'	0.9691
1503	6.654	28.1	A'	0.9691
1486	6.731	2.61	A'	0.9691
1473	6.788	1.6	A'	0.9691
1460	6.85	3.01	A'	0.9691
1447	6.913	5.83	A'	0.9691
1438	6.955	0.619	A'	0.9691
1427	7.007	3.3	A'	0.9691
1422	7.034	1.62	A'	0.9691
1420	7.04	1.77	A'	0.9691
1399	7.146	0.768	A'	0.9691
1388	7.203	0.119	A'	0.9691
1383	7.229	1.86	A'	0.9691
1367	7.313	11.1	A'	0.9691
1363	7.339	0.441	A'	0.9691
1357	7.368	2.09	A'	0.9691
1347	7.421	3.16	A'	0.9691
1328	7.527	1.05	A'	0.9691
1326	7.544	1.62	A'	0.9691
1297	7.712	0.239	A'	0.9691
1290	7.752	1.97	A'	0.9691
1275	7.845	3.09	A'	0.9691
1263	7.916	2.22	A'	0.9691
1259	7.943	1.57	A'	0.9691
1256	7.963	5.06	A'	0.9691
1252	7.984	5.36	A'	0.9691
1236	8.093	8.12	A'	0.9691
1225	8.162	2.4	A'	0.9691
1216	8.224	2.97	A'	0.9691
1196	8.359	1.2	A'	0.9691
1196	8.364	1.59	A'	0.9691
1192	8.39	0.127	A'	0.9691
1176	8.501	3.55	A'	0.9691
1171	8.541	0.552	A'	0.9691
1163	8.595	0.492	A'	0.9691
1156	8.652	3.19	A'	0.9691
1148	8.714	0.35	A'	0.9691
1141	8.765	0.291	A'	0.9691
1137	8.793	4.72	A'	0.9691
1101	9.086	0.694	A'	0.9691
1085	9.218	0.112	A'	0.9794
1045	9.569	4.68	A'	0.9794
1025	9.752	2.53	A'	0.9794
1011	9.888	0.184	A'	0.9794
974.6	10.26	2.34	A'	0.9794
968.4	10.33	0.0041	A"	0.9794
965.7	10.36	0.0818	A"	0.9794
961.1	10.4	0.0001	A"	0.9794
945.6	10.58	0.151	A"	0.9794
936.8	10.67	4.52	A"	0.9794
932.3	10.73	0.138	A"	0.9794
921.8	10.85	4.8	A"	0.9794
903.8	11.06	1.66	A'	0.9794
899.9	11.11	14.6	A"	0.9794
895.4	11.17	5.36	A'	0.9794
893.4	11.19	7.65	A"	0.9794
887.2	11.27	79.2	A"	0.9794
867.3	11.53	2.42	A"	0.9794
865.9	11.55	1.64	A'	0.9794
865.7	11.55	0.0805	A"	0.9794
858.2	11.65	3.71	A"	0.9794
844.8	11.84	11.3	A'	0.9794
844.3	11.84	0.026	A"	0.9794
833.7	11.99	3.21	A"	0.9794
822.1	12.16	4.66	A'	0.9794
817.3	12.24	21.6	A"	0.9794
811.5	12.32	2.42	A'	0.9794
805.1	12.42	14.2	A"	0.9794
793.4	12.6	0.0443	A"	0.9794
784.6	12.74	0.132	A'	0.9794
772.9	12.94	0.563	A"	0.9794
771.2	12.97	1.55	A"	0.9794
758.5	13.18	0.362	A'	0.9794
756.4	13.22	1.3	A"	0.9794
749.9	13.33	42.3	A"	0.9794
744.5	13.43	29.1	A"	0.9794
735.9	13.59	0.181	A"	0.9794
734.7	13.61	2.99	A'	0.9794
719.2	13.91	1.08	A"	0.9794
690.4	14.48	15.4	A'	0.9794
688.1	14.53	1.2	A'	0.9794
657.3	15.21	1.29	A"	0.9794
649.3	15.4	0.663	A'	0.9794
629.1	15.9	2.51	A"	0.9794
626.7	15.96	3.28	A'	0.9794
606.4	16.49	3.36	A'	0.9794
598.6	16.71	0.436	A'	0.9794
576	17.36	0.986	A"	0.9794
561.3	17.81	2.61	A'	0.9794
551	18.15	0	A"	0.9794
536.3	18.64	0.373	A"	0.9794
527.5	18.96	0.0331	A"	0.9794
527.2	18.97	1.66	A'	0.9794
524.2	19.08	0.707	A'	0.9794
503.4	19.86	6.78	A'	0.9794
485.9	20.58	2.54	A"	0.9794
484.1	20.66	4.41	A'	0.9794
475.7	21.02	9.73	A"	0.9794
459	21.79	0.799	A"	0.9794
448.6	22.29	4.25	A'	0.9794
423.4	23.62	1.39	A"	0.9794
421.8	23.71	0.538	A'	0.9794
408	24.51	0.047	A"	0.9794
396.8	25.2	1.45	A'	0.9794
394.9	25.32	1.38	A"	0.9794
363.5	27.51	0.567	A'	0.9794
341	29.33	0.246	A"	0.9794
328.6	30.43	0.917	A"	0.9794
285.2	35.06	2.29	A'	0.9794
281	35.59	1.05	A"	0.9794
253.8	39.4	0.252	A"	0.9794
233.7	42.79	0.0225	A'	0.9794
225.7	44.3	0.0766	A"	0.9794
208.2	48.04	1.38	A"	0.9794
194.5	51.41	0.391	A'	0.9794
168.3	59.41	0.352	A"	0.9794
138.6	72.14	0.268	A"	0.9794
130.5	76.63	0.141	A'	0.9794
108.3	92.32	0.0442	A"	0.9794
87.72	114	0.0334	A"	0.9794
70.06	142.7	0.316	A"	0.9794
53.99	185.2	0.0513	A'	0.9794
46.72	214	0.0443	A"	0.9794
26.62	375.6	0.0112	A"	0.9794
22.67	441.2	0.0804	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