NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1849	5.408	0.2759	A	0.9097
1847	5.414	24.04	A	0.9097
1673	5.978	2.399	A	0.9097
1673	5.978	18.43	A	0.9097
1657	6.036	0.3586	A	0.9523
1574	6.354	25.28	A	0.9523
1572	6.362	1.542	A	0.9523
1555	6.431	0.919	A	0.9523
1554	6.436	14.31	A	0.9523
1491	6.708	39.87	A	0.9523
1484	6.739	1.716	A	0.9523
1431	6.987	44.42	A	0.9523
1431	6.99	0.6754	A	0.9523
1426	7.012	0.8241	A	0.9523
1416	7.063	3.145	A	0.9523
1393	7.179	0.6728	A	0.9523
1371	7.294	20.59	A	0.9523
1365	7.328	0.1924	A	0.9523
1343	7.448	74.85	A	0.9523
1314	7.609	21.86	A	0.9523
1294	7.728	1.438	A	0.9523
1274	7.851	0.9169	A	0.9523
1267	7.891	7.357	A	0.9523
1253	7.981	2.519	A	0.9523
1240	8.063	126.3	A	0.9523
1194	8.374	25.26	A	0.9523
1179	8.478	1.347	A	0.9523
1171	8.542	27.6	A	0.9523
1124	8.896	0.3885	A	0.9523
1110	9.012	26.63	A	0.9523
1093	9.148	0.0049	A	0.9523
1039	9.628	6.699	A	0.9563
1024	9.763	0.0247	A	0.9563
991.7	10.08	1.37	A	0.9563
963.4	10.38	13.01	A	0.9563
933.5	10.71	30	A	0.9563
919.9	10.87	0.1691	A	0.9563
860.6	11.62	6.872	A	0.9563
846.1	11.82	0.112	A	0.9563
834.1	11.99	0.3348	A	0.9563
747.1	13.39	1.28	A	0.9563
737	13.57	0.479	A	0.9563
736.1	13.58	0.0242	A	0.9563
735.6	13.6	9.059	A	0.9563
725.2	13.79	48.94	A	0.9563
699.8	14.29	0.0141	A	0.9563
683.8	14.62	5.887	A	0.9563
681.7	14.67	1.856	A	0.9563
654.3	15.28	2.101	A	0.9563
647.7	15.44	0.8021	A	0.9563
645.4	15.5	14.61	A	0.9563
629.7	15.88	2.423	A	0.9563
621.9	16.08	0.8443	A	0.9563
614	16.29	3.332	A	0.9563
594.5	16.82	0.4047	A	0.9563
587.8	17.01	12.18	A	0.9563
575.8	17.37	3.67	A	0.9563
570.8	17.52	0.1345	A	0.9563
561.5	17.81	0.9352	A	0.9563
557.2	17.95	0.3158	A	0.9563
548.6	18.23	1.249	A	0.9563
530.4	18.85	162.6	A	0.9563
519.8	19.24	3.996	A	0.9563
510	19.61	3.772	A	0.9563
504	19.84	10.5	A	0.9563
498.6	20.05	0	A	0.9563
479.5	20.85	0.0015	A	0.9563
468.4	21.35	0.0695	A	0.9563
459.2	21.78	105.9	A	0.9563
458	21.83	8.914	A	0.9563
452.2	22.12	1.63	A	0.9563
434.7	23.01	3.224	A	0.9563
433.1	23.09	3.928	A	0.9563
423.9	23.59	0.2411	A	0.9563
405.7	24.65	7.865	A	0.9563
391.5	25.54	0.1471	A	0.9563
387.2	25.83	5.069	A	0.9563
376.2	26.58	0.0178	A	0.9563
373.3	26.78	0.8508	A	0.9563
358	27.93	0.0007	A	0.9563
340.4	29.38	0.0283	A	0.9563
327	30.58	0.0779	A	0.9563
323.6	30.91	0.1256	A	0.9563
306.7	32.61	0.0828	A	0.9563
298.5	33.5	0.1306	A	0.9563
242.5	41.23	0.0962	A	0.9563
231.7	43.16	0.0999	A	0.9563
197.9	50.52	0.3596	A	0.9563
170.4	58.68	0.0153	A	0.9563
152.8	65.43	0.0555	A	0.9563
134.9	74.11	0.1622	A	0.9563
128.6	77.76	0.0008	A	0.9563
116.1	86.12	0.0164	A	0.9563
62.96	158.8	0.0588	A	0.9563
60.39	165.6	0.0261	A	0.9563
27.78	359.9	0.0228	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS