NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	1.991	B	0.9597
3120	3.205	0	A	0.9597
3118	3.207	3.88	B	0.9597
3118	3.207	0	A	0.9597
3108	3.217	0	A	0.9597
3108	3.217	0.0551	B	0.9597
3105	3.221	0.1687	B	0.9597
3105	3.221	0	A	0.9597
3101	3.225	0.4228	B	0.9597
3100	3.225	0	A	0.9597
3092	3.234	0	A	0.9597
3092	3.234	0.143	B	0.9597
3089	3.238	0	A	0.9597
3089	3.238	1.339	B	0.9597
3083	3.244	0	A	0.9597
3083	3.244	1.955	B	0.9597
3070	3.258	0	A	0.9597
3070	3.258	0.1603	B	0.9597
1610	6.211	0	A	0.9691
1606	6.225	764.5	B	0.9691
1594	6.274	0	A	0.9691
1590	6.29	457.1	B	0.9691
1574	6.352	0	A	0.9691
1571	6.365	963.3	B	0.9691
1554	6.435	0	A	0.9691
1548	6.46	0	A	0.9691
1536	6.508	280.8	B	0.9691
1531	6.532	0	A	0.9691
1527	6.551	128.8	B	0.9691
1509	6.628	118.4	B	0.9691
1496	6.686	0	A	0.9691
1475	6.78	259.6	B	0.9691
1456	6.869	0	A	0.9691
1450	6.895	0	A	0.9691
1447	6.913	195.2	B	0.9691
1440	6.942	38.3	B	0.9691
1429	6.997	0	A	0.9691
1423	7.026	64.06	B	0.9691
1405	7.119	0	A	0.9691
1393	7.18	62.89	B	0.9691
1379	7.25	0	A	0.9691
1373	7.285	362.5	B	0.9691
1361	7.35	0	A	0.9691
1350	7.41	254.7	B	0.9691
1349	7.415	0	A	0.9691
1332	7.506	0	A	0.9691
1306	7.659	218	B	0.9691
1298	7.706	0	A	0.9691
1286	7.777	278.1	B	0.9691
1276	7.839	64.77	B	0.9691
1270	7.873	0	A	0.9691
1267	7.894	0	A	0.9691
1252	7.988	41.54	B	0.9691
1244	8.039	13.33	B	0.9691
1212	8.25	0	A	0.9691
1208	8.281	80.77	B	0.9691
1195	8.369	354	B	0.9691
1193	8.379	0	A	0.9691
1178	8.487	0	A	0.9691
1177	8.498	51.43	B	0.9691
1162	8.606	0	A	0.9691
1143	8.751	0	A	0.9691
1141	8.767	36.68	B	0.9691
1138	8.785	65.44	B	0.9691
1098	9.104	0	A	0.9691
1086	9.204	113.1	B	0.9794
1078	9.277	0	A	0.9691
1062	9.416	5.439	B	0.9794
1041	9.604	0	A	0.9794
1037	9.646	21.83	B	0.9794
1013	9.871	0	B	0.9794
1013	9.871	0	A	0.9794
1013	9.871	0.7114	A	0.9794
989.1	10.11	1.459	A	0.9794
988.5	10.12	0	B	0.9794
977.9	10.23	0	B	0.9794
977.1	10.23	8.19	A	0.9794
950.6	10.52	30.86	A	0.9794
948.6	10.54	0	B	0.9794
921.9	10.85	1.261	A	0.9794
920.1	10.87	0	B	0.9794
905.4	11.04	12.22	B	0.9794
899.3	11.12	0	A	0.9794
890.5	11.23	3.933	A	0.9794
885.4	11.29	0	B	0.9794
873.7	11.45	1.571	A	0.9794
873.1	11.45	0	B	0.9794
864.8	11.56	41.3	B	0.9794
821.4	12.17	0	B	0.9794
816.9	12.24	21.66	A	0.9794
816.2	12.25	0	A	0.9794
800.5	12.49	2.65	B	0.9794
791.2	12.64	0	A	0.9794
768.4	13.01	121.2	A	0.9794
767.5	13.03	0	B	0.9794
764.3	13.08	19.91	B	0.9794
749.7	13.34	0	B	0.9794
747.7	13.37	21.55	A	0.9794
746.1	13.4	0	A	0.9794
743	13.46	0	B	0.9794
736.9	13.57	7.67	A	0.9794
697.1	14.35	0	B	0.9794
667	14.99	0	A	0.9794
654.5	15.28	20.99	B	0.9794
626.4	15.96	0	A	0.9794
619.8	16.13	0	B	0.9794
606.1	16.5	6.486	A	0.9794
598.6	16.71	0.7589	A	0.9794
597.8	16.73	22.54	B	0.9794
569	17.57	22.87	B	0.9794
551.1	18.15	0	B	0.9794
539.5	18.53	5.058	B	0.9794
534.5	18.71	0	A	0.9794
527.5	18.96	0	A	0.9794
511.3	19.56	44.11	B	0.9794
507.9	19.69	1.575	A	0.9794
494	20.24	0	A	0.9794
479.6	20.85	0	B	0.9794
471.9	21.19	6.673	A	0.9794
453.7	22.04	0	B	0.9794
439.3	22.76	1.21	A	0.9794
428.8	23.32	21.03	B	0.9794
425	23.53	0	B	0.9794
409.8	24.4	0	A	0.9794
405.6	24.66	0.2114	A	0.9794
386.2	25.89	10.9	B	0.9794
321.8	31.07	0	B	0.9794
321.7	31.09	0	A	0.9794
316.3	31.62	0.6003	A	0.9794
270.4	36.98	3.131	B	0.9794
245.7	40.7	0	B	0.9794
232.7	42.98	9.322	A	0.9794
227.8	43.89	0	A	0.9794
219	45.67	3.07	A	0.9794
189	52.9	0	A	0.9794
170.8	58.56	0	B	0.9794
160.2	62.41	0	B	0.9794
113.9	87.76	1.31	A	0.9794
96.12	104	0.7357	B	0.9794
93.62	106.8	0	B	0.9794
86.52	115.6	1	A	0.9794
52.78	189.5	0	B	0.9794
35.99	277.9	0.271	A	0.9794
18.3	546.6	0.5207	A	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