NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	5.42	A'	0.9597
3100	3.226	1.39	A'	0.9597
3093	3.233	16.8	A'	0.9597
3089	3.238	21.8	A'	0.9597
3086	3.241	27.7	A'	0.9597
3084	3.243	6.66	A'	0.9597
3078	3.249	6.56	A'	0.9597
3074	3.253	6.2	A'	0.9597
3073	3.254	5.97	A'	0.9597
3073	3.255	7.53	A'	0.9597
3071	3.257	0.225	A'	0.9597
3070	3.258	14.5	A'	0.9597
3069	3.258	2.84	A'	0.9597
3066	3.261	0.168	A'	0.9597
3066	3.262	3.82	A'	0.9597
3064	3.264	3.89	A'	0.9597
1616	6.187	35.7	A'	0.9691
1602	6.242	92.2	A'	0.9691
1591	6.287	93.7	A'	0.9691
1585	6.31	131	A'	0.9691
1580	6.329	105	A'	0.9691
1567	6.383	80.8	A'	0.9691
1558	6.417	22.4	A'	0.9691
1547	6.462	2.51	A'	0.9691
1542	6.486	79.2	A'	0.9691
1531	6.53	16	A'	0.9691
1526	6.554	10.3	A'	0.9691
1507	6.636	26.1	A'	0.9691
1498	6.676	2.77	A'	0.9691
1494	6.695	32.6	A'	0.9691
1484	6.739	3.39	A'	0.9691
1461	6.843	10.5	A'	0.9691
1453	6.882	20.2	A'	0.9691
1446	6.914	3.76	A'	0.9691
1444	6.924	19.7	A'	0.9691
1435	6.97	14.1	A'	0.9691
1429	6.997	27.7	A'	0.9691
1415	7.069	18.4	A'	0.9691
1414	7.071	5.25	A'	0.9691
1401	7.138	1.63	A'	0.9691
1394	7.174	5.87	A'	0.9691
1386	7.216	6.69	A'	0.9691
1375	7.274	14	A'	0.9691
1371	7.296	37.2	A'	0.9691
1362	7.34	10.8	A'	0.9691
1354	7.385	6.83	A'	0.9691
1351	7.402	29	A'	0.9691
1343	7.448	147	A'	0.9691
1331	7.513	66.2	A'	0.9691
1324	7.551	283	A'	0.9691
1318	7.586	111	A'	0.9691
1298	7.702	102	A'	0.9691
1295	7.724	31	A'	0.9691
1266	7.899	1.09	A'	0.9691
1254	7.973	113	A'	0.9691
1227	8.152	26.4	A'	0.9691
1222	8.181	41.7	A'	0.9691
1214	8.238	0.789	A'	0.9691
1210	8.264	9.27	A'	0.9691
1204	8.306	130	A'	0.9691
1196	8.364	1.54	A'	0.9691
1188	8.419	8.72	A'	0.9691
1180	8.473	70.5	A'	0.9691
1170	8.547	55.4	A'	0.9691
1165	8.581	23.8	A'	0.9691
1159	8.631	13.7	A'	0.9691
1151	8.691	13.3	A'	0.9691
1126	8.88	36.2	A'	0.9691
1116	8.964	0.227	A'	0.9691
1088	9.19	0.282	A'	0.9691
1083	9.235	2.93	A'	0.9794
1078	9.273	1.93	A'	0.9691
1064	9.4	3.62	A'	0.9794
1031	9.7	33.7	A'	0.9794
979.6	10.21	6.3	A'	0.9794
978.3	10.22	0.105	A"	0.9794
974.3	10.26	0.369	A"	0.9794
968.8	10.32	0.456	A"	0.9794
966	10.35	0.0574	A"	0.9794
954.5	10.48	0.442	A'	0.9794
951.3	10.51	2.84	A"	0.9794
929.1	10.76	36.6	A"	0.9794
919.3	10.88	1.17	A'	0.9794
912.3	10.96	5.72	A"	0.9794
900.2	11.11	0.398	A'	0.9794
892.1	11.21	11.4	A"	0.9794
881.6	11.34	20.9	A"	0.9794
869.3	11.5	10.3	A"	0.9794
858.1	11.65	52.6	A"	0.9794
853.3	11.72	81.6	A'	0.9794
840.3	11.9	1.97	A'	0.9794
824.2	12.13	0.575	A"	0.9794
822.5	12.16	0.84	A"	0.9794
806.2	12.4	7.81	A'	0.9794
795.8	12.57	8.05	A"	0.9794
793.8	12.6	1.4	A'	0.9794
788	12.69	23.4	A"	0.9794
779.6	12.83	0.715	A"	0.9794
758.5	13.18	0.792	A"	0.9794
757.2	13.21	5.7	A'	0.9794
740	13.51	16.3	A"	0.9794
734.4	13.62	0.019	A"	0.9794
728.5	13.73	7.14	A"	0.9794
714.9	13.99	4.83	A'	0.9794
703.3	14.22	23.7	A'	0.9794
701.6	14.25	6.94	A"	0.9794
685.7	14.58	0.204	A"	0.9794
675.7	14.8	1.42	A'	0.9794
663.1	15.08	0.47	A"	0.9794
651.3	15.35	0.211	A'	0.9794
639.4	15.64	12.5	A'	0.9794
622.7	16.06	8.88	A"	0.9794
620.7	16.11	21.2	A'	0.9794
613.4	16.3	0.152	A"	0.9794
609.4	16.41	21.7	A'	0.9794
587.9	17.01	3.17	A"	0.9794
584.2	17.12	24.9	A'	0.9794
582.3	17.17	0.733	A"	0.9794
570	17.54	0.136	A"	0.9794
568.6	17.59	0.585	A'	0.9794
563.4	17.75	0.0147	A"	0.9794
552.2	18.11	0.322	A"	0.9794
540.4	18.5	20.9	A'	0.9794
524.5	19.07	2.9	A"	0.9794
522.5	19.14	0.651	A'	0.9794
511.4	19.56	0.003	A"	0.9794
502	19.92	0.129	A'	0.9794
488.2	20.48	11	A'	0.9794
482.3	20.73	0.178	A"	0.9794
466.7	21.43	0.0019	A"	0.9794
457	21.88	2.92	A'	0.9794
450.5	22.2	3.48	A'	0.9794
420.5	23.78	4.47	A'	0.9794
397.9	25.13	0.0101	A"	0.9794
380.6	26.28	0.0986	A'	0.9794
376.4	26.57	1.44	A"	0.9794
354.5	28.21	0.857	A'	0.9794
354.4	28.22	0.0002	A"	0.9794
341.7	29.26	1.73	A"	0.9794
321.2	31.13	2.36	A"	0.9794
303.7	32.93	0.565	A"	0.9794
303.1	32.99	3.15	A'	0.9794
275.2	36.33	9.34	A'	0.9794
268	37.31	0.499	A"	0.9794
265.5	37.66	6.35	A'	0.9794
245.3	40.77	0.0859	A"	0.9794
224	44.65	34.3	A'	0.9794
215.9	46.32	0.0488	A"	0.9794
204	49.03	0.47	A"	0.9794
164.9	60.63	0.0375	A"	0.9794
145.4	68.78	0.0919	A"	0.9794
117.3	85.25	2.45	A"	0.9794
107.7	92.88	0.0714	A"	0.9794
63.96	156.3	2.66	A"	0.9794
56.93	175.7	0.0013	A"	0.9794
39.98	250.1	0.028	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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