NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	7.56	A'	0.9595
3093	3.234	41.1	A'	0.9595
3084	3.243	58.8	A'	0.9595
3080	3.247	45.6	A'	0.9595
3072	3.255	7.06	A'	0.9595
3071	3.257	39.7	A'	0.9595
3070	3.258	85.5	A'	0.9595
3069	3.258	36.6	A'	0.9595
3068	3.259	7.44	A'	0.9595
3068	3.26	11.4	A'	0.9595
3067	3.26	13.5	A'	0.9595
3061	3.267	10.3	A'	0.9595
3053	3.276	3.69	A'	0.9595
3051	3.278	4.08	A'	0.9595
3050	3.279	4.03	A'	0.9595
3048	3.28	10.8	A'	0.9595
3048	3.281	0.48	A'	0.9595
3047	3.282	0.274	A'	0.9595
3045	3.284	16.5	A'	0.9595
3044	3.285	3.74	A'	0.9595
1609	6.214	3.13	A'	0.9523
1606	6.228	1.44	A'	0.9523
1599	6.255	0.373	A'	0.9523
1598	6.259	0.737	A'	0.9523
1590	6.29	2.2	A'	0.9523
1588	6.297	0.925	A'	0.9523
1579	6.332	1.48	A'	0.9523
1568	6.379	1.29	A'	0.9523
1536	6.509	1.04	A'	0.9523
1534	6.517	0.749	A'	0.9523
1510	6.623	7.5	A'	0.9523
1491	6.707	16.8	A'	0.9523
1490	6.711	29.4	A'	0.9523
1469	6.806	2.45	A'	0.9523
1457	6.865	6.46	A'	0.9523
1454	6.877	13.7	A'	0.9523
1436	6.963	16.4	A'	0.9523
1426	7.011	0.181	A'	0.9523
1424	7.023	2.69	A'	0.9523
1416	7.061	3.93	A'	0.9523
1409	7.095	0.443	A'	0.9523
1403	7.129	0.959	A'	0.9523
1373	7.285	0.7	A'	0.9523
1368	7.311	1.05	A'	0.9523
1360	7.355	3	A'	0.9523
1347	7.422	2.75	A'	0.9523
1330	7.518	2.84	A'	0.9523
1329	7.526	3.43	A'	0.9523
1323	7.561	0.196	A'	0.9523
1315	7.604	3.81	A'	0.9523
1293	7.736	1.34	A'	0.9523
1289	7.758	0.117	A'	0.9523
1283	7.794	1.62	A'	0.9523
1274	7.851	6.05	A'	0.9523
1268	7.885	2.11	A'	0.9523
1253	7.981	1.66	A'	0.9523
1250	7.997	5.61	A'	0.9523
1228	8.146	0.498	A'	0.9523
1218	8.213	4.79	A'	0.9523
1207	8.282	10	A'	0.9523
1205	8.298	0.504	A'	0.9523
1192	8.389	1.37	A'	0.9523
1188	8.416	3.89	A'	0.9523
1182	8.462	5.5	A'	0.9523
1174	8.521	2.14	A'	0.9523
1170	8.55	0.0701	A'	0.9523
1161	8.611	0.897	A'	0.9523
1151	8.691	0.365	A'	0.9523
1141	8.762	2.03	A'	0.9523
1124	8.896	0.128	A'	0.9523
1104	9.058	0.738	A'	0.9523
1085	9.214	0.0476	A'	0.9523
1036	9.653	3.74	A'	0.9563
1013	9.87	0.711	A'	0.9563
1007	9.927	1.93	A'	0.9563
987.3	10.13	0.0049	A"	0.9563
985.6	10.15	0.009	A"	0.9563
976.2	10.24	0.0002	A"	0.9563
972.6	10.28	0.0251	A"	0.9563
971	10.3	0.0015	A"	0.9563
962.6	10.39	0.866	A'	0.9563
954	10.48	5.29	A"	0.9563
942.7	10.61	4.56	A"	0.9563
921.6	10.85	1.54	A'	0.9563
904.6	11.05	35.2	A"	0.9563
900.9	11.1	0.581	A'	0.9563
898	11.14	23.7	A"	0.9563
890.8	11.23	34.4	A"	0.9563
883.7	11.32	60.9	A"	0.9563
880.2	11.36	1.16	A"	0.9563
877.1	11.4	1.45	A'	0.9563
866.9	11.53	0.089	A"	0.9563
863.9	11.58	0.213	A"	0.9563
844.8	11.84	1.27	A'	0.9563
844.7	11.84	0.0839	A"	0.9563
840	11.91	14.2	A'	0.9563
808.7	12.36	10.9	A"	0.9563
804.5	12.43	18.3	A"	0.9563
789.8	12.66	12.6	A"	0.9563
779.9	12.82	0.0043	A'	0.9563
775.3	12.9	0.0755	A"	0.9563
771.3	12.97	2.03	A"	0.9563
760.7	13.15	0.203	A"	0.9563
760.6	13.15	3.2	A'	0.9563
754.2	13.26	0.36	A"	0.9563
742.7	13.46	53	A"	0.9563
742.5	13.47	1.07	A'	0.9563
741.6	13.49	16.6	A"	0.9563
732	13.66	1.54	A'	0.9563
720.8	13.87	0.53	A'	0.9563
701.5	14.25	0.0356	A"	0.9563
667.3	14.98	1.11	A'	0.9563
666.2	15.01	11.5	A"	0.9563
655	15.27	10	A'	0.9563
639.6	15.64	0.148	A'	0.9563
628.6	15.91	2.39	A'	0.9563
617.5	16.19	0.226	A"	0.9563
602.3	16.6	0.755	A'	0.9563
570.4	17.53	2.08	A"	0.9563
562.1	17.79	8.83	A'	0.9563
551.3	18.14	1.11	A"	0.9563
541.5	18.47	0.5	A'	0.9563
535.9	18.66	0.117	A"	0.9563
528.1	18.94	2.85	A"	0.9563
527.5	18.96	2.53	A'	0.9563
513.4	19.48	1.3	A"	0.9563
505.3	19.79	0.293	A'	0.9563
467.7	21.38	10.2	A"	0.9563
464.5	21.53	0.508	A'	0.9563
459.7	21.75	2.34	A'	0.9563
433.7	23.06	6.17	A"	0.9563
423.9	23.59	3.77	A"	0.9563
419.1	23.86	1.43	A'	0.9563
406.9	24.58	0.177	A"	0.9563
396.5	25.22	0.983	A'	0.9563
392.5	25.48	0.0077	A"	0.9563
355.7	28.12	1.95	A'	0.9563
338.8	29.51	0.271	A"	0.9563
320.1	31.24	0.0477	A"	0.9563
278	35.97	0.958	A'	0.9563
277.1	36.09	0.147	A"	0.9563
272.3	36.72	0.38	A'	0.9563
263.1	38.02	0.0536	A"	0.9563
225.1	44.42	1.1	A"	0.9563
198.8	50.29	1.27	A"	0.9563
176.9	56.54	0.149	A'	0.9563
163.8	61.05	0.796	A"	0.9563
146	68.51	0.0002	A"	0.9563
128.2	77.97	0.219	A'	0.9563
107.2	93.31	0.001	A"	0.9563
99.93	100.1	0.268	A"	0.9563
66.94	149.4	0.568	A"	0.9563
52.3	191.2	0.0272	A"	0.9563
50.47	198.1	0.0291	A'	0.9563
25.9	386.1	0.0627	A"	0.9563
23.13	432.4	0.0431	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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