NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	1.27	A'	0.9597
3125	3.2	3.04	A'	0.9597
3115	3.211	0.0936	A'	0.9597
3108	3.218	5.22	A'	0.9597
3106	3.219	4.08	A'	0.9597
3103	3.222	1.16	A'	0.9597
3103	3.223	0.504	A'	0.9597
3096	3.23	0.926	A'	0.9597
3094	3.232	1.19	A'	0.9597
3093	3.233	1.1	A'	0.9597
3091	3.235	0.497	A'	0.9597
3086	3.24	0.182	A'	0.9597
3084	3.243	0.485	A'	0.9597
3083	3.244	0.0129	A'	0.9597
3082	3.245	0.289	A'	0.9597
3082	3.245	2.64	A'	0.9597
3081	3.246	0.924	A'	0.9597
3078	3.249	0.105	A'	0.9597
3076	3.251	0.964	A'	0.9597
3075	3.252	1.32	A'	0.9597
1598	6.257	186	A'	0.9691
1587	6.302	49.8	A'	0.9691
1575	6.348	155	A'	0.9691
1567	6.383	352	A'	0.9691
1555	6.431	110	A'	0.9691
1549	6.456	77.5	A'	0.9691
1540	6.491	603	A'	0.9691
1538	6.503	55.2	A'	0.9691
1528	6.547	104	A'	0.9691
1519	6.582	473	A'	0.9691
1509	6.627	8.2	A'	0.9691
1499	6.672	88.5	A'	0.9691
1493	6.699	63.5	A'	0.9691
1486	6.73	72.6	A'	0.9691
1459	6.856	27.4	A'	0.9691
1450	6.894	165	A'	0.9691
1441	6.94	223	A'	0.9691
1437	6.961	17.9	A'	0.9691
1428	7.001	112	A'	0.9691
1425	7.017	21.1	A'	0.9691
1424	7.025	152	A'	0.9691
1420	7.041	165	A'	0.9691
1375	7.272	15.1	A'	0.9691
1372	7.287	58.5	A'	0.9691
1358	7.366	86.5	A'	0.9691
1355	7.379	57	A'	0.9691
1348	7.418	679	A'	0.9691
1341	7.459	373	A'	0.9691
1328	7.53	259	A'	0.9691
1320	7.577	24.7	A'	0.9691
1297	7.708	5.08	A'	0.9691
1281	7.809	19.1	A'	0.9691
1274	7.847	213	A'	0.9691
1264	7.911	294	A'	0.9691
1259	7.944	41.4	A'	0.9691
1250	8.002	192	A'	0.9691
1244	8.042	11.6	A'	0.9691
1237	8.085	358	A'	0.9691
1236	8.09	269	A'	0.9691
1221	8.19	344	A'	0.9691
1213	8.241	89	A'	0.9691
1205	8.297	90	A'	0.9691
1190	8.401	76.8	A'	0.9691
1185	8.438	30.2	A'	0.9691
1174	8.521	48	A'	0.9691
1167	8.569	4.24	A'	0.9691
1153	8.675	3.33	A'	0.9691
1138	8.789	160	A'	0.9691
1135	8.812	158	A'	0.9691
1121	8.924	49.7	A'	0.9691
1101	9.081	111	A'	0.9691
1081	9.252	50	A'	0.9691
1054	9.486	34.5	A'	0.9794
1040	9.614	1.42	A'	0.9794
1012	9.881	12.5	A'	0.9794
1003	9.966	0.0348	A"	0.9794
1002	9.983	0.0031	A"	0.9794
983.9	10.16	0.385	A"	0.9794
980.2	10.2	0.108	A"	0.9794
976.4	10.24	0.0141	A"	0.9794
973.6	10.27	1.78	A'	0.9794
967	10.34	2	A"	0.9794
964.8	10.37	4.32	A'	0.9794
958.6	10.43	2.84	A"	0.9794
952.5	10.5	0.802	A"	0.9794
918.7	10.88	59.8	A"	0.9794
906	11.04	0.002	A"	0.9794
893.9	11.19	6.9	A'	0.9794
883	11.32	14.9	A"	0.9794
878.2	11.39	0.741	A"	0.9794
869.4	11.5	9.6	A"	0.9794
866.9	11.54	11.6	A'	0.9794
859.7	11.63	12.9	A'	0.9794
857.6	11.66	2.14	A"	0.9794
837	11.95	12.6	A"	0.9794
834.2	11.99	0.451	A'	0.9794
829.3	12.06	6.61	A"	0.9794
825.8	12.11	16.8	A"	0.9794
812.1	12.31	26.4	A"	0.9794
801.7	12.47	1.34	A'	0.9794
772.6	12.94	2.28	A"	0.9794
770	12.99	10.4	A'	0.9794
765.1	13.07	8.55	A"	0.9794
756.8	13.21	11.2	A"	0.9794
754.6	13.25	42.1	A"	0.9794
750.4	13.33	4.38	A"	0.9794
733	13.64	8.8	A'	0.9794
719	13.91	1.57	A'	0.9794
717.5	13.94	11	A"	0.9794
693.3	14.42	17.8	A'	0.9794
691.1	14.47	6.52	A"	0.9794
684.7	14.6	34.4	A'	0.9794
659.8	15.16	0.623	A"	0.9794
640.5	15.61	37.8	A'	0.9794
629.8	15.88	14.5	A'	0.9794
614.6	16.27	0.0309	A"	0.9794
579.1	17.27	1.06	A'	0.9794
562.6	17.77	16	A'	0.9794
551.6	18.13	1.94	A"	0.9794
539	18.55	6.54	A'	0.9794
520.3	19.22	0.144	A"	0.9794
512	19.53	72.3	A'	0.9794
506	19.76	42.9	A'	0.9794
504.8	19.81	0.581	A"	0.9794
504.8	19.81	12.8	A'	0.9794
499.7	20.01	0.319	A"	0.9794
488.4	20.48	2.17	A"	0.9794
478.3	20.91	2.68	A'	0.9794
474.3	21.08	9.81	A'	0.9794
454	22.03	0.216	A"	0.9794
428.6	23.33	4.05	A'	0.9794
426.2	23.46	6.43	A"	0.9794
408.5	24.48	10.4	A"	0.9794
403.8	24.77	0.134	A"	0.9794
399	25.07	2.2	A'	0.9794
382.2	26.17	0.0001	A"	0.9794
328.2	30.47	16.1	A'	0.9794
325.7	30.71	1.84	A"	0.9794
293.1	34.12	0.0004	A"	0.9794
291.3	34.33	1.98	A'	0.9794
278.4	35.92	0.891	A"	0.9794
253.1	39.5	4.95	A'	0.9794
237.7	42.07	4.7	A"	0.9794
204.9	48.82	0.437	A"	0.9794
194.6	51.38	5.85	A'	0.9794
180.2	55.51	0.722	A"	0.9794
153.2	65.26	0.535	A"	0.9794
132.5	75.45	0.167	A"	0.9794
129.7	77.07	2.04	A'	0.9794
102.7	97.42	0.293	A"	0.9794
86.39	115.8	0.78	A"	0.9794
67.28	148.6	2	A"	0.9794
50.71	197.2	0.0069	A'	0.9794
41.63	240.2	0.102	A"	0.9794
20.73	482.5	0.425	A"	0.9794
17.26	579.4	0.0215	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