NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3157	3.168	0.0201	A	0.9597
3155	3.169	8.53	B	0.9597
3138	3.187	0.012	A	0.9597
3138	3.187	41.4	B	0.9597
3135	3.19	0.0122	A	0.9597
3135	3.19	40.4	B	0.9597
3128	3.197	0.0291	A	0.9597
3128	3.197	33	B	0.9597
3118	3.207	0.0005	A	0.9597
3118	3.207	1.28	B	0.9597
3114	3.211	0.0093	B	0.9597
3114	3.211	0.0001	A	0.9597
3110	3.215	0.0246	A	0.9597
3110	3.215	21	B	0.9597
3108	3.217	0.532	B	0.9597
3108	3.217	0.0006	A	0.9597
3105	3.221	0.0546	A	0.9597
3105	3.221	5.59	B	0.9597
3096	3.23	9.42	B	0.9597
3096	3.23	0.0141	A	0.9597
3092	3.234	0.0001	A	0.9597
3092	3.235	13.7	B	0.9597
3088	3.238	2.03	B	0.9597
3088	3.238	0.0168	A	0.9597
3085	3.241	0.0306	B	0.9597
3085	3.241	0.0001	A	0.9597
1611	6.208	0.0039	A	0.9691
1607	6.223	149	B	0.9691
1607	6.225	0.903	A	0.9691
1599	6.255	0.0943	A	0.9691
1592	6.281	162	B	0.9691
1591	6.284	3.91e+3	B	0.9691
1585	6.311	0.129	A	0.9691
1581	6.323	85.1	B	0.9691
1568	6.379	0.555	A	0.9691
1560	6.409	779	B	0.9691
1558	6.42	0.0656	A	0.9691
1555	6.432	0.368	A	0.9691
1554	6.435	137	B	0.9691
1531	6.53	39	B	0.9691
1531	6.533	0.0615	A	0.9691
1526	6.555	55.8	B	0.9691
1509	6.625	0.218	A	0.9691
1505	6.643	21.5	B	0.9691
1496	6.686	0.0946	A	0.9691
1494	6.694	112	B	0.9691
1487	6.726	0.0594	A	0.9691
1484	6.738	225	B	0.9691
1467	6.818	0.233	A	0.9691
1466	6.82	297	B	0.9691
1464	6.829	41.1	B	0.9691
1464	6.833	0.133	A	0.9691
1449	6.899	0.0042	A	0.9691
1447	6.909	17.8	B	0.9691
1442	6.935	44.5	B	0.9691
1438	6.956	0.0095	A	0.9691
1412	7.081	143	B	0.9691
1412	7.081	0.0716	A	0.9691
1405	7.119	0.876	A	0.9691
1394	7.173	203	B	0.9691
1384	7.223	98.7	B	0.9691
1374	7.279	0.143	A	0.9691
1366	7.322	34.6	B	0.9691
1364	7.329	8	B	0.9691
1364	7.33	0.056	A	0.9691
1359	7.36	0.179	A	0.9691
1356	7.377	0.0312	A	0.9691
1354	7.385	453	B	0.9691
1343	7.445	348	B	0.9691
1342	7.451	0.0426	A	0.9691
1330	7.518	1.16	A	0.9691
1330	7.52	580	B	0.9691
1318	7.589	0.059	A	0.9691
1315	7.602	18.5	B	0.9691
1310	7.634	0.0989	A	0.9691
1309	7.639	2.11	B	0.9691
1290	7.755	0.0256	A	0.9691
1288	7.766	26.4	B	0.9691
1278	7.824	1.42e+3	B	0.9691
1274	7.851	0.0007	A	0.9691
1266	7.901	119	B	0.9691
1261	7.928	0.0753	A	0.9691
1256	7.962	0.012	A	0.9691
1254	7.972	83.5	B	0.9691
1249	8.008	784	B	0.9691
1249	8.009	0.0894	A	0.9691
1247	8.018	0.299	A	0.9691
1237	8.081	1.64e+3	B	0.9691
1216	8.227	0.0059	A	0.9691
1215	8.233	30.1	B	0.9691
1206	8.293	0.0663	A	0.9691
1197	8.355	68.7	B	0.9691
1180	8.471	0.0536	A	0.9691
1180	8.474	60.5	B	0.9691
1166	8.578	31.2	B	0.9691
1164	8.588	0.0002	A	0.9691
1151	8.69	33.4	B	0.9691
1150	8.693	0.0341	A	0.9691
1122	8.912	0.0271	A	0.9691
1119	8.941	36.4	B	0.9691
1108	9.027	468	B	0.9691
1108	9.029	0.0164	A	0.9691
1103	9.068	38.9	B	0.9691
1101	9.081	0.0027	A	0.9691
1074	9.313	131	B	0.9794
1070	9.346	29.5	B	0.9794
1067	9.376	0.0223	A	0.9794
1062	9.418	0.0164	A	0.9794
1057	9.46	52.2	B	0.9794
1047	9.555	0.0358	A	0.9794
1024	9.768	58	B	0.9794
995.3	10.05	0.0434	A	0.9794
994.5	10.06	0.339	A	0.9794
994.5	10.06	0.0013	B	0.9794
991.7	10.08	10.7	B	0.9794
988.2	10.12	10.8	B	0.9794
986.6	10.14	0.0131	A	0.9794
979.1	10.21	0.0003	B	0.9794
979	10.21	0.0044	A	0.9794
970.7	10.3	0.0313	A	0.9794
970.6	10.3	0.0111	B	0.9794
952.1	10.5	0.0089	B	0.9794
952	10.5	0.322	A	0.9794
932.4	10.73	0.0058	A	0.9794
930.5	10.75	0.368	A	0.9794
929.5	10.76	0.002	B	0.9794
909.8	10.99	0.0257	B	0.9794
908.8	11	0.148	A	0.9794
895.5	11.17	0.0347	B	0.9794
895.4	11.17	0.171	A	0.9794
864.4	11.57	33.9	B	0.9794
856.2	11.68	0.131	A	0.9794
856.1	11.68	0.0194	B	0.9794
855.4	11.69	104	B	0.9794
842.1	11.87	0.0073	A	0.9794
836	11.96	0.0287	B	0.9794
834.1	11.99	44	A	0.9794
821.7	12.17	1.58	A	0.9794
810.9	12.33	0.113	A	0.9794
810.6	12.34	0.408	B	0.9794
807.2	12.39	16.2	B	0.9794
799.8	12.5	4.16	A	0.9794
798.5	12.52	0.0393	B	0.9794
790	12.66	100	A	0.9794
789.4	12.67	0.189	B	0.9794
771.2	12.97	0.213	A	0.9794
762.5	13.11	115	A	0.9794
762.5	13.11	0.154	B	0.9794
743.5	13.45	24.3	B	0.9794
741	13.49	34.8	A	0.9794
739.5	13.52	0.211	B	0.9794
738.4	13.54	0.36	A	0.9794
728.9	13.72	12	A	0.9794
727.7	13.74	0.0398	B	0.9794
722	13.85	1.45	A	0.9794
719	13.91	0.0038	B	0.9794
716.7	13.95	107	B	0.9794
707.7	14.13	0.218	B	0.9794
703.3	14.22	1.71	A	0.9794
694.8	14.39	0.503	A	0.9794
689.6	14.5	0.0459	B	0.9794
684.6	14.61	0.0873	A	0.9794
677.6	14.76	0.0056	A	0.9794
673.5	14.85	13.2	B	0.9794
651.2	15.36	13.1	B	0.9794
643	15.55	0.0013	A	0.9794
632.3	15.81	0.24	B	0.9794
620.8	16.11	121	B	0.9794
619.9	16.13	0.0184	A	0.9794
615.2	16.26	6.03	A	0.9794
611.5	16.35	0.0152	B	0.9794
607	16.47	2.36	A	0.9794
606.9	16.48	0.0672	A	0.9794
604.6	16.54	0.0646	A	0.9794
601.6	16.62	4.14	B	0.9794
585.3	17.09	0.135	B	0.9794
583.7	17.13	0.0026	A	0.9794
571.3	17.5	0.745	A	0.9794
561.9	17.8	31.2	B	0.9794
557.2	17.95	4.32	B	0.9794
536.8	18.63	2.81	A	0.9794
520.4	19.21	8.11	B	0.9794
503.4	19.86	0.13	A	0.9794
503.2	19.87	0.688	B	0.9794
499.4	20.02	5.82	B	0.9794
497.6	20.1	0.0069	A	0.9794
485.7	20.59	0.014	A	0.9794
474.5	21.08	0.0592	B	0.9794
465	21.5	1.41	A	0.9794
459.8	21.75	1.68	B	0.9794
459.6	21.76	0.005	A	0.9794
453.8	22.04	11.4	B	0.9794
451.8	22.13	0.0536	A	0.9794
449.2	22.26	13.1	B	0.9794
435.9	22.94	0.379	B	0.9794
430.9	23.21	1.6	A	0.9794
428.7	23.32	0.0147	A	0.9794
411.7	24.29	13.3	B	0.9794
402.3	24.86	0.0892	A	0.9794
400.6	24.96	0.349	A	0.9794
395.9	25.26	0.99	B	0.9794
343.8	29.09	28.5	B	0.9794
339.2	29.48	0.0083	A	0.9794
324.9	30.78	1.61	B	0.9794
322.4	31.02	1.08	B	0.9794
309.7	32.28	0.273	A	0.9794
307.3	32.54	33.4	B	0.9794
302.3	33.08	0.0054	A	0.9794
300.3	33.3	0.492	B	0.9794
300.2	33.31	0.0739	A	0.9794
278.7	35.88	0.062	A	0.9794
275.7	36.27	0.0317	B	0.9794
265.7	37.64	0.0051	A	0.9794
224.5	44.55	4.73	B	0.9794
222.8	44.87	0.346	A	0.9794
199.2	50.2	0.0151	B	0.9794
176.1	56.79	0.952	A	0.9794
164.2	60.92	0.452	A	0.9794
139.2	71.84	0.0097	B	0.9794
125.5	79.7	0.0264	B	0.9794
123.6	80.88	0	A	0.9794
121.9	82.01	3.96	A	0.9794
111.8	89.44	0.0399	B	0.9794
104.6	95.64	3.8	A	0.9794
103.7	96.46	0.0004	B	0.9794
72.24	138.4	0.836	A	0.9794
62.06	161.1	0.0009	B	0.9794
58.32	171.5	0.133	A	0.9794
53.31	187.6	0.0399	B	0.9794
22.45	445.5	0.0001	B	0.9794
21.44	466.4	0.132	A	0.9794
17.05	586.5	0.0077	B	0.9794
6.198	1613	0.147	A	0.9794
2.46	4065	0.0241	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