NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3093	3.233	38	A'	0.9595
3093	3.233	40.4	A'	0.9595
3080	3.247	19.1	A'	0.9595
3080	3.247	56.5	A'	0.9595
3079	3.247	36.6	A'	0.9595
3071	3.257	4.81	A'	0.9595
3070	3.257	38.5	A'	0.9595
3069	3.259	40.6	A'	0.9595
3069	3.259	51.7	A'	0.9595
3068	3.26	12.6	A'	0.9595
3063	3.264	11.6	A'	0.9595
3061	3.267	11	A'	0.9595
3060	3.268	9.41	A'	0.9595
3051	3.278	3.88	A'	0.9595
3051	3.278	4.44	A'	0.9595
3048	3.281	0.54	A'	0.9595
3048	3.281	9.34	A'	0.9595
3047	3.282	0.159	A'	0.9595
3045	3.284	6.55	A'	0.9595
3045	3.284	6.45	A'	0.9595
1607	6.224	3.05	A'	0.9523
1604	6.234	0.507	A'	0.9523
1599	6.256	0.284	A'	0.9523
1596	6.268	0.0183	A'	0.9523
1591	6.283	0.982	A'	0.9523
1587	6.302	0.568	A'	0.9523
1577	6.341	1.58	A'	0.9523
1565	6.392	0.0806	A'	0.9523
1535	6.516	0.905	A'	0.9523
1533	6.525	1.3	A'	0.9523
1519	6.584	0.698	A'	0.9523
1492	6.703	7.01	A'	0.9523
1488	6.722	17	A'	0.9523
1481	6.754	30.1	A'	0.9523
1456	6.869	29.3	A'	0.9523
1449	6.902	1.85	A'	0.9523
1440	6.946	12.3	A'	0.9523
1425	7.016	0.229	A'	0.9523
1423	7.027	0.295	A'	0.9523
1418	7.054	2.79	A'	0.9523
1410	7.094	0.632	A'	0.9523
1398	7.152	0.558	A'	0.9523
1381	7.239	0.0474	A'	0.9523
1371	7.292	0.613	A'	0.9523
1358	7.361	0.119	A'	0.9523
1343	7.444	5.54	A'	0.9523
1327	7.533	8.64	A'	0.9523
1322	7.565	0.313	A'	0.9523
1317	7.594	5.38	A'	0.9523
1298	7.702	2	A'	0.9523
1292	7.738	3.99	A'	0.9523
1289	7.756	1.51	A'	0.9523
1288	7.767	0.949	A'	0.9523
1284	7.791	4.23	A'	0.9523
1262	7.924	0.592	A'	0.9523
1249	8.006	0.228	A'	0.9523
1233	8.113	2.12	A'	0.9523
1225	8.164	6.12	A'	0.9523
1218	8.208	1.1	A'	0.9523
1210	8.261	5.33	A'	0.9523
1201	8.326	0.61	A'	0.9523
1192	8.39	0.29	A'	0.9523
1190	8.403	2.36	A'	0.9523
1187	8.426	4.3	A'	0.9523
1175	8.507	2.47	A'	0.9523
1172	8.535	0.471	A'	0.9523
1163	8.6	1.59	A'	0.9523
1151	8.691	0.736	A'	0.9523
1146	8.727	0.661	A'	0.9523
1118	8.943	2.51	A'	0.9523
1100	9.093	0.413	A'	0.9523
1094	9.139	0.353	A'	0.9523
1037	9.642	3.57	A'	0.9563
1036	9.656	2.95	A'	0.9563
1013	9.868	1.77	A'	0.9563
985.6	10.15	0.0084	A"	0.9563
985.3	10.15	0.0007	A"	0.9563
981.1	10.19	1.51	A'	0.9563
974.9	10.26	0.0279	A"	0.9563
973	10.28	0.0505	A"	0.9563
970.9	10.3	0.0004	A"	0.9563
942.8	10.61	5.38	A"	0.9563
941.7	10.62	5.6	A"	0.9563
918.3	10.89	1.21	A'	0.9563
909.3	11	1.08	A"	0.9563
906.1	11.04	98.1	A"	0.9563
890.8	11.23	0.676	A"	0.9563
882.1	11.34	26.5	A"	0.9563
877.5	11.4	0.0921	A'	0.9563
873.4	11.45	14.8	A'	0.9563
870.1	11.49	2.85	A"	0.9563
867.2	11.53	0.579	A"	0.9563
866.2	11.55	0.0141	A"	0.9563
849.5	11.77	1.97	A"	0.9563
845.8	11.82	8.17	A'	0.9563
821.4	12.17	0.17	A'	0.9563
807.9	12.38	18.8	A"	0.9563
804.2	12.43	51.1	A"	0.9563
793.1	12.61	5.4	A"	0.9563
782.8	12.77	3.45	A'	0.9563
776.1	12.89	2.7	A"	0.9563
773.6	12.93	1.61	A"	0.9563
764.1	13.09	4.74	A"	0.9563
759	13.17	2.59	A'	0.9563
743.4	13.45	8.09	A"	0.9563
742.8	13.46	45.7	A"	0.9563
738.9	13.53	1.22	A'	0.9563
737.7	13.56	0	A"	0.9563
732	13.66	0.341	A'	0.9563
717.8	13.93	0.191	A'	0.9563
707.9	14.13	3.17	A'	0.9563
698.3	14.32	0.0434	A"	0.9563
675.9	14.79	7.82	A"	0.9563
655.3	15.26	7.92	A'	0.9563
644.3	15.52	0.454	A'	0.9563
625.3	15.99	3.42	A"	0.9563
618.2	16.17	7.59	A'	0.9563
602.4	16.6	3.94	A'	0.9563
566.8	17.64	4.93	A"	0.9563
547.6	18.26	0.144	A'	0.9563
547.6	18.26	1.13	A"	0.9563
535.4	18.68	2.84	A"	0.9563
525.5	19.03	0.634	A"	0.9563
523.4	19.11	0.447	A'	0.9563
520.2	19.22	1.83	A'	0.9563
518.8	19.27	0.0644	A"	0.9563
496.9	20.12	0.425	A'	0.9563
470.7	21.24	0.82	A'	0.9563
468.8	21.33	0.169	A'	0.9563
457.9	21.84	6.17	A"	0.9563
435.1	22.98	5.15	A'	0.9563
433.7	23.05	8.36	A"	0.9563
424.1	23.58	0.264	A"	0.9563
407.5	24.54	1.12	A"	0.9563
395.7	25.27	0.467	A'	0.9563
385.3	25.95	0.0001	A"	0.9563
362.3	27.6	0.239	A"	0.9563
360.2	27.77	3.79	A'	0.9563
314.3	31.82	1.26	A"	0.9563
290.9	34.38	0.291	A'	0.9563
289.4	34.56	0.164	A"	0.9563
268.6	37.23	0.118	A'	0.9563
256.2	39.04	1.87	A"	0.9563
214.1	46.71	0.719	A"	0.9563
207.5	48.2	0.109	A"	0.9563
163.1	61.29	1.25	A"	0.9563
154.5	64.73	0.124	A'	0.9563
146.6	68.2	0.526	A"	0.9563
130.3	76.75	0.102	A'	0.9563
102.1	97.91	0.0241	A"	0.9563
100.5	99.46	0.173	A"	0.9563
67.32	148.5	0.115	A"	0.9563
58.59	170.7	0.0711	A'	0.9563
50.89	196.5	0.0146	A"	0.9563
27.41	364.9	0.0005	A"	0.9563
17.83	560.8	0.094	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