NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3043	3.286	0	A_G	0.9597
3042	3.287	284.6	B_U	0.9597
3034	3.296	286.3	B_U	0.9597
3034	3.296	0	A_G	0.9597
3030	3.3	0	A_G	0.9597
3029	3.301	21.08	B_U	0.9597
3018	3.313	34.77	B_U	0.9597
3018	3.314	0	A_G	0.9597
3012	3.321	0	A_G	0.9597
3011	3.321	2.275	B_U	0.9597
3009	3.323	85.42	B_U	0.9597
3009	3.323	0	A_G	0.9597
1603	6.236	0	A_G	0.9691
1590	6.289	152.4	B_U	0.9691
1559	6.416	0	A_G	0.9691
1557	6.421	121.4	B_U	0.9691
1554	6.437	0	A_G	0.9691
1525	6.556	0	A_G	0.9691
1517	6.592	10.86	B_U	0.9691
1490	6.71	0.1699	B_U	0.9691
1448	6.905	0	A_G	0.9691
1447	6.912	10.25	B_U	0.9691
1438	6.956	0	A_G	0.9691
1416	7.062	25.04	B_U	0.9691
1396	7.164	2.121	B_U	0.9691
1394	7.172	0	A_G	0.9691
1376	7.269	0	A_G	0.9691
1359	7.357	0	A_G	0.9691
1355	7.38	75.33	B_U	0.9691
1331	7.514	0	A_G	0.9691
1329	7.523	80.8	B_U	0.9691
1307	7.652	140.4	B_U	0.9691
1283	7.795	0	A_G	0.9691
1251	7.991	141	B_U	0.9691
1249	8.009	0	A_G	0.9691
1218	8.211	32.67	B_U	0.9691
1209	8.272	0	A_G	0.9691
1173	8.525	20.2	B_U	0.9691
1169	8.557	0	A_G	0.9691
1159	8.625	0	A_G	0.9691
1149	8.702	4.928	B_U	0.9691
1136	8.801	0	A_G	0.9691
1131	8.841	14.2	B_U	0.9691
1084	9.228	2.632	B_U	0.9794
1080	9.26	0	A_G	0.9691
1070	9.348	11.76	B_U	0.9794
1039	9.621	0	A_G	0.9794
986	10.14	0	A_G	0.9794
955.7	10.46	1.654	B_U	0.9794
903.8	11.06	0	B_G	0.9794
901.2	11.1	0.011	A_U	0.9794
896.9	11.15	0	B_G	0.9794
896.2	11.16	0.0003	A_U	0.9794
882.8	11.33	21.54	B_U	0.9794
822.4	12.16	0	B_G	0.9794
815.4	12.26	109.5	A_U	0.9794
813	12.3	0	A_G	0.9794
807.2	12.39	0	B_G	0.9794
791.3	12.64	3.071	A_U	0.9794
779.9	12.82	5.21	A_U	0.9794
774.8	12.91	0	B_G	0.9794
753.9	13.26	0	B_G	0.9794
752.8	13.28	14.13	B_U	0.9794
744.1	13.44	0	A_G	0.9794
742.9	13.46	0.0056	A_U	0.9794
737.7	13.56	3.939	B_U	0.9794
715.1	13.99	43.61	A_U	0.9794
712.6	14.03	0	B_G	0.9794
689.6	14.5	0	B_G	0.9794
678.7	14.73	2.184	A_U	0.9794
645.1	15.5	0	A_G	0.9794
624.5	16.01	0	B_G	0.9794
590.6	16.93	0.3668	B_U	0.9794
568.3	17.6	0.8611	A_U	0.9794
552.4	18.1	18.05	B_U	0.9794
545	18.35	0	A_G	0.9794
539.8	18.52	2.496	A_U	0.9794
524.7	19.06	0	B_G	0.9794
521.5	19.18	0	A_G	0.9794
500.4	19.98	0	B_G	0.9794
493.6	20.26	1.016	B_U	0.9794
467.1	21.41	1.229	A_U	0.9794
462.9	21.6	3.946	B_U	0.9794
443.4	22.55	0	A_G	0.9794
378.4	26.43	0	B_G	0.9794
378.3	26.43	0	A_G	0.9794
336.3	29.74	0	A_G	0.9794
318.1	31.43	1.513	A_U	0.9794
287.4	34.79	0	B_G	0.9794
269.3	37.14	0.0112	A_U	0.9794
257.4	38.84	8.423	B_U	0.9794
189.2	52.87	0	B_G	0.9794
187	53.47	1.639	A_U	0.9794
164.8	60.66	0	B_G	0.9794
94.17	106.2	0.1863	A_U	0.9794
67.38	148.4	0.0179	A_U	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:

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