NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.229	66.62	A₁	0.9595
3096	3.23	107.8	A₁	0.9595
3092	3.234	32.39	B₂	0.9595
3090	3.237	5.642	B₂	0.9595
3077	3.25	3.533	A₁	0.9595
3065	3.263	0.1309	A₁	0.9595
3062	3.266	6.309	B₂	0.9595
3061	3.267	8.934	B₂	0.9595
3056	3.273	117.7	A₁	0.9595
3050	3.279	14.3	A₁	0.9595
3050	3.279	375.5	B₂	0.9595
3046	3.283	42.46	A₁	0.9595
3046	3.283	2.436	B₂	0.9595
3038	3.291	4.354	B₂	0.9595
3025	3.306	27.63	A₁	0.9595
3025	3.306	27.63	B₂	0.9595
3022	3.309	6.308	B₂	0.9595
3022	3.309	46.33	A₁	0.9595
1582	6.32	1.802	B₂	0.9523
1582	6.322	21.64	A₁	0.9523
1575	6.348	7.911	A₁	0.9523
1572	6.362	23.88	B₂	0.9523
1558	6.418	493.6	B₂	0.9523
1552	6.442	48.24	A₁	0.9523
1546	6.467	1.181	A₁	0.9523
1536	6.509	87.9	A₁	0.9523
1533	6.523	478.9	B₂	0.9523
1507	6.635	61.94	B₂	0.9523
1499	6.669	0.9351	A₁	0.9523
1496	6.684	125.6	B₂	0.9523
1482	6.749	209.8	B₂	0.9523
1473	6.79	17.52	A₁	0.9523
1469	6.806	28.35	B₂	0.9523
1465	6.825	0.1251	A₁	0.9523
1454	6.875	12.08	A₁	0.9523
1449	6.9	10.54	B₂	0.9523
1435	6.969	13.45	A₁	0.9523
1429	6.999	72.36	B₂	0.9523
1408	7.104	15.82	B₂	0.9523
1399	7.147	74.74	B₂	0.9523
1394	7.173	51.89	A₁	0.9523
1389	7.197	6.148	A₁	0.9523
1377	7.263	19.84	B₂	0.9523
1372	7.291	4.151	A₁	0.9523
1361	7.348	81.03	B₂	0.9523
1348	7.417	0.9041	A₁	0.9523
1344	7.44	69.05	B₂	0.9523
1336	7.485	22.1	B₂	0.9523
1329	7.526	0.2322	A₁	0.9523
1313	7.616	46.04	A₁	0.9523
1310	7.636	188.3	A₁	0.9523
1308	7.643	104.8	B₂	0.9523
1299	7.698	22	B₂	0.9523
1297	7.711	95.99	A₁	0.9523
1293	7.733	3.371	A₁	0.9523
1276	7.838	22.98	A₁	0.9523
1266	7.9	15.55	B₂	0.9523
1261	7.929	15.8	A₁	0.9523
1255	7.971	577	B₂	0.9523
1244	8.036	21.64	A₁	0.9523
1223	8.177	1.809	B₂	0.9523
1214	8.236	0.0835	A₁	0.9523
1204	8.308	9.256	A₁	0.9523
1199	8.339	216.9	B₂	0.9523
1197	8.351	8.154	A₁	0.9523
1192	8.386	11.07	B₂	0.9523
1177	8.494	92.74	B₂	0.9523
1175	8.514	3.909	A₁	0.9523
1165	8.586	10.64	A₁	0.9523
1152	8.681	15	B₂	0.9523
1146	8.729	0.0759	A₁	0.9523
1136	8.801	172.6	B₂	0.9523
1103	9.063	12.32	B₂	0.9523
1092	9.161	1.171	A₁	0.9523
1079	9.265	7.294	A₁	0.9523
1078	9.274	15.74	B₂	0.9523
1062	9.415	0.0034	B₂	0.9563
1051	9.515	4.218	A₁	0.9563
1032	9.691	13.33	A₁	0.9563
1026	9.747	6.251	A₁	0.9563
986.6	10.14	31.35	B₂	0.9563
960.1	10.42	0	A₂	0.9563
954	10.48	13.32	B₂	0.9563
939.5	10.64	0	A₂	0.9563
937.4	10.67	0.3657	B₁	0.9563
927.7	10.78	1.999	B₂	0.9563
925.9	10.8	2.828	B₁	0.9563
925.9	10.8	0	A₂	0.9563
920.6	10.86	1.793	B₁	0.9563
912.1	10.96	0	A₂	0.9563
906.6	11.03	4.558	A₁	0.9563
875.3	11.43	18.63	B₂	0.9563
855.6	11.69	0	A₂	0.9563
847.6	11.8	74.13	B₁	0.9563
846.9	11.81	0	A₂	0.9563
842	11.88	0.1903	A₁	0.9563
822.8	12.15	0	A₂	0.9563
822.8	12.15	1.73	B₁	0.9563
810.2	12.34	0.2063	A₁	0.9563
810	12.35	0	A₂	0.9563
804.5	12.43	11.37	B₁	0.9563
789	12.67	2.7	B₂	0.9563
782.1	12.79	75.47	B₁	0.9563
776.1	12.88	0	A₂	0.9563
768.4	13.01	0.1565	B₁	0.9563
766.1	13.05	17.8	B₂	0.9563
757.5	13.2	0	A₂	0.9563
749.9	13.34	34.86	B₁	0.9563
748.3	13.36	0.0726	A₁	0.9563
746.8	13.39	0	A₂	0.9563
731.6	13.67	41.47	B₁	0.9563
730	13.7	0	A₂	0.9563
718.8	13.91	0.5877	A₁	0.9563
712.2	14.04	0	A₂	0.9563
709.9	14.09	8.454	B₂	0.9563
705.3	14.18	12.62	B₁	0.9563
665.4	15.03	0	A₂	0.9563
662.6	15.09	0.0142	B₂	0.9563
657.9	15.2	3.486	B₁	0.9563
650.1	15.38	3.793	B₂	0.9563
648	15.43	1.149	A₁	0.9563
627.6	15.93	6.577	A₁	0.9563
625	16	9.294	B₁	0.9563
614.8	16.27	0	A₂	0.9563
605.5	16.52	0	A₂	0.9563
592.5	16.88	0.6127	B₂	0.9563
574.8	17.4	0.3814	A₁	0.9563
559	17.89	2.244	B₁	0.9563
553.8	18.06	0	A₂	0.9563
547.3	18.27	2.6	B₂	0.9563
538.5	18.57	0.0002	B₁	0.9563
536	18.66	0.4566	A₁	0.9563
530.4	18.85	5.636	B₁	0.9563
523.5	19.1	0	A₂	0.9563
518.5	19.29	16.37	B₂	0.9563
508.3	19.67	2.187	A₁	0.9563
489.6	20.43	15.67	B₂	0.9563
479.2	20.87	0	A₂	0.9563
465.2	21.5	0	A₂	0.9563
457.3	21.87	7.466	B₂	0.9563
451.6	22.15	0.3035	B₁	0.9563
447.4	22.35	0.0201	A₁	0.9563
428.6	23.33	7.854	A₁	0.9563
427.1	23.41	1.357	B₁	0.9563
424.6	23.55	1.062	B₂	0.9563
365.2	27.38	0	A₂	0.9563
357.3	27.99	18.07	B₂	0.9563
336.6	29.71	0	A₂	0.9563
334.6	29.89	0.4647	B₁	0.9563
296.1	33.77	0.001	B₁	0.9563
294.6	33.95	0	A₂	0.9563
292.7	34.16	0.1891	A₁	0.9563
279.4	35.78	11	B₂	0.9563
271.4	36.84	0.2523	A₁	0.9563
256.1	39.05	2.654	B₁	0.9563
229.8	43.52	0.094	B₁	0.9563
200.2	49.95	0	A₂	0.9563
184.3	54.25	1.02	A₁	0.9563
182.7	54.74	6.434	B₂	0.9563
168.1	59.48	0	A₂	0.9563
164.7	60.7	0.1337	B₁	0.9563
135.2	73.95	0.5917	B₁	0.9563
118.6	84.31	0	A₂	0.9563
81.8	122.3	0.331	B₁	0.9563
63.86	156.6	0	A₂	0.9563
44.69	223.8	0.0577	B₁	0.9563
36.6	273.3	0	A₂	0.9563
22.22	449.9	0.0568	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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
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