NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3125	3.2	0.942	A'	0.9597
3116	3.209	1.14	A'	0.9597
3112	3.213	2.99	A'	0.9597
3107	3.218	0.139	A'	0.9597
3107	3.219	0.292	A'	0.9597
3106	3.219	0.13	A'	0.9597
3103	3.223	0.16	A'	0.9597
3098	3.228	0.134	A'	0.9597
3097	3.229	0.097	A'	0.9597
3095	3.231	0.267	A'	0.9597
3089	3.238	0.465	A'	0.9597
3085	3.241	0.162	A'	0.9597
3084	3.242	1.67	A'	0.9597
3084	3.243	0.0904	A'	0.9597
3082	3.245	0.221	A'	0.9597
3081	3.245	0.0315	A'	0.9597
3080	3.247	1.16	A'	0.9597
1602	6.242	359	A'	0.9691
1595	6.271	173	A'	0.9691
1579	6.334	256	A'	0.9691
1567	6.382	31	A'	0.9691
1560	6.41	113	A'	0.9691
1555	6.429	60.9	A'	0.9691
1541	6.49	56.5	A'	0.9691
1534	6.517	93.5	A'	0.9691
1529	6.542	203	A'	0.9691
1517	6.59	124	A'	0.9691
1502	6.657	51.3	A'	0.9691
1493	6.696	45.2	A'	0.9691
1481	6.752	72.7	A'	0.9691
1463	6.835	29.7	A'	0.9691
1460	6.849	7.65	A'	0.9691
1447	6.913	0.0716	A'	0.9691
1429	6.997	61.3	A'	0.9691
1426	7.013	0.647	A'	0.9691
1411	7.085	61	A'	0.9691
1397	7.158	15.7	A'	0.9691
1383	7.232	74.8	A'	0.9691
1382	7.236	93.3	A'	0.9691
1374	7.278	222	A'	0.9691
1367	7.315	335	A'	0.9691
1358	7.362	197	A'	0.9691
1343	7.443	120	A'	0.9691
1328	7.528	169	A'	0.9691
1313	7.614	60.7	A'	0.9691
1306	7.656	205	A'	0.9691
1305	7.665	34.7	A'	0.9691
1273	7.854	84.8	A'	0.9691
1258	7.946	4.64	A'	0.9691
1254	7.975	137	A'	0.9691
1249	8.004	78.5	A'	0.9691
1233	8.112	78.1	A'	0.9691
1217	8.218	269	A'	0.9691
1208	8.276	98.4	A'	0.9691
1197	8.353	50.4	A'	0.9691
1188	8.42	24.2	A'	0.9691
1176	8.507	5.69	A'	0.9691
1169	8.551	39.2	A'	0.9691
1160	8.623	4.26	A'	0.9691
1140	8.77	34	A'	0.9691
1125	8.892	19.7	A'	0.9691
1101	9.081	10.3	A'	0.9691
1093	9.151	6.54	A'	0.9691
1083	9.233	2.88	A'	0.9691
1045	9.571	17.2	A'	0.9794
1040	9.619	17.2	A'	0.9794
1024	9.769	26.7	A'	0.9794
1009	9.908	0.0419	A"	0.9794
1007	9.927	0.641	A"	0.9794
1007	9.932	0.0347	A"	0.9794
979.1	10.21	0.11	A"	0.9794
973.2	10.28	2.78	A"	0.9794
970.1	10.31	3.61	A'	0.9794
968.7	10.32	3.08	A"	0.9794
956	10.46	0.264	A"	0.9794
920.8	10.86	0.193	A'	0.9794
919.2	10.88	0.002	A"	0.9794
915.2	10.93	22.8	A"	0.9794
911.6	10.97	15.3	A"	0.9794
898.6	11.13	3.28	A'	0.9794
888.9	11.25	18.3	A"	0.9794
883.5	11.32	0.653	A'	0.9794
866.9	11.54	1.73	A"	0.9794
859	11.64	1.48	A"	0.9794
852.3	11.73	5.18	A'	0.9794
837.5	11.94	38.9	A"	0.9794
803.2	12.45	0.91	A'	0.9794
799.9	12.5	0.184	A"	0.9794
781.8	12.79	6.13	A'	0.9794
773.3	12.93	18.4	A"	0.9794
764.6	13.08	14.7	A'	0.9794
760.1	13.16	7	A"	0.9794
756	13.23	53	A"	0.9794
747.1	13.39	0.0156	A"	0.9794
726.8	13.76	10.8	A"	0.9794
721.8	13.85	4.13	A"	0.9794
693.7	14.42	0.0267	A"	0.9794
672.3	14.87	1.03	A'	0.9794
661.6	15.11	6.23	A"	0.9794
658.9	15.18	6.1	A'	0.9794
628.6	15.91	0.15	A'	0.9794
612.7	16.32	12.2	A'	0.9794
597.7	16.73	13.1	A'	0.9794
591.6	16.9	5.45	A'	0.9794
590.3	16.94	1.03	A"	0.9794
568.5	17.59	3.65	A'	0.9794
566.7	17.65	0.996	A"	0.9794
531.4	18.82	0.208	A"	0.9794
529.6	18.88	0.436	A'	0.9794
522.5	19.14	0.88	A'	0.9794
507.4	19.71	19	A'	0.9794
496.9	20.12	1.35	A"	0.9794
488.9	20.45	0.0303	A"	0.9794
478.5	20.9	3.17	A'	0.9794
467	21.41	2.72	A"	0.9794
449.2	22.26	5.35	A"	0.9794
437.9	22.84	1.16	A'	0.9794
424.5	23.56	10.3	A"	0.9794
413.7	24.17	0.958	A"	0.9794
358.4	27.9	0.23	A"	0.9794
351.4	28.45	6.45	A'	0.9794
330.6	30.25	6.46	A'	0.9794
313	31.95	0.0992	A"	0.9794
287.2	34.82	3.75	A"	0.9794
274.8	36.39	5.24	A'	0.9794
272.1	36.75	0.0051	A"	0.9794
262.6	38.08	1.96	A'	0.9794
221.4	45.17	0.397	A"	0.9794
201.2	49.7	0.114	A"	0.9794
184.9	54.07	2.83	A"	0.9794
182	54.93	0.731	A'	0.9794
146.5	68.27	0.0275	A"	0.9794
116.7	85.73	1.04	A'	0.9794
107	93.42	0.0666	A"	0.9794
61.72	162	3.11	A"	0.9794
56.74	176.2	0.0734	A"	0.9794
37.5	266.6	0.0973	A"	0.9794
27.93	358.1	0.463	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