NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3092	3.234	0	A_G	0.9597
3092	3.234	165.7	B_U	0.9597
3073	3.255	0	A_G	0.9597
3073	3.255	14.43	B_U	0.9597
3053	3.276	0	A_G	0.9597
3052	3.276	440.1	B_U	0.9597
3051	3.277	134.6	B_U	0.9597
3051	3.277	0	A_G	0.9597
3041	3.288	0	A_G	0.9597
3041	3.288	99.13	B_U	0.9597
3036	3.294	32.07	B_U	0.9597
3036	3.294	0	A_G	0.9597
3035	3.295	0	A_G	0.9597
3035	3.295	114.4	B_U	0.9597
3034	3.296	36.9	B_U	0.9597
3034	3.296	0	A_G	0.9597
3031	3.3	0	A_G	0.9597
3031	3.3	1.981	B_U	0.9597
3030	3.301	4.026	B_U	0.9597
3030	3.301	0	A_G	0.9597
1618	6.179	0	A_G	0.9691
1617	6.185	67.56	B_U	0.9691
1608	6.219	0	A_G	0.9691
1600	6.25	60.49	B_U	0.9691
1599	6.252	0	A_G	0.9691
1595	6.268	569.2	B_U	0.9691
1592	6.281	0	A_G	0.9691
1591	6.286	131.4	B_U	0.9691
1577	6.34	0	A_G	0.9691
1573	6.356	42.07	B_U	0.9691
1569	6.375	51.14	B_U	0.9691
1562	6.403	0	A_G	0.9691
1543	6.481	0	A_G	0.9691
1539	6.498	16.35	B_U	0.9691
1537	6.504	0	A_G	0.9691
1520	6.578	97.59	B_U	0.9691
1517	6.59	29.04	B_U	0.9691
1512	6.614	0	A_G	0.9691
1498	6.674	12.78	B_U	0.9691
1496	6.684	0	A_G	0.9691
1491	6.708	2.991	B_U	0.9691
1480	6.755	0	A_G	0.9691
1470	6.801	0	A_G	0.9691
1465	6.824	47.99	B_U	0.9691
1465	6.825	0	A_G	0.9691
1461	6.842	0	A_G	0.9691
1455	6.872	20.6	B_U	0.9691
1446	6.917	0	A_G	0.9691
1443	6.928	88.96	B_U	0.9691
1433	6.976	11.19	B_U	0.9691
1433	6.979	0	A_G	0.9691
1423	7.029	0	A_G	0.9691
1418	7.054	9.845	B_U	0.9691
1409	7.096	2.515	B_U	0.9691
1407	7.109	4.754	B_U	0.9691
1405	7.116	0	A_G	0.9691
1401	7.138	0	A_G	0.9691
1401	7.139	34	B_U	0.9691
1390	7.196	0	A_G	0.9691
1383	7.233	18.85	B_U	0.9691
1382	7.238	33.54	B_U	0.9691
1378	7.255	0	A_G	0.9691
1373	7.282	17.26	B_U	0.9691
1371	7.295	6.861	B_U	0.9691
1367	7.314	0	A_G	0.9691
1365	7.328	0	A_G	0.9691
1357	7.367	0	A_G	0.9691
1354	7.383	7.612	B_U	0.9691
1353	7.39	0	A_G	0.9691
1337	7.478	0	A_G	0.9691
1337	7.478	252.9	B_U	0.9691
1328	7.528	0	A_G	0.9691
1326	7.541	138.5	B_U	0.9691
1323	7.559	118.3	B_U	0.9691
1319	7.58	0	A_G	0.9691
1307	7.653	0	A_G	0.9691
1301	7.686	221.2	B_U	0.9691
1289	7.761	0	A_G	0.9691
1285	7.783	172.8	B_U	0.9691
1275	7.845	219.2	B_U	0.9691
1273	7.855	0	A_G	0.9691
1270	7.873	0	A_G	0.9691
1268	7.886	15.87	B_U	0.9691
1252	7.985	0	A_G	0.9691
1251	7.992	412.9	B_U	0.9691
1238	8.075	95.15	B_U	0.9691
1237	8.083	0	A_G	0.9691
1226	8.153	492.2	B_U	0.9691
1217	8.216	0	A_G	0.9691
1191	8.395	63.91	B_U	0.9691
1190	8.404	0	A_G	0.9691
1187	8.426	18.48	B_U	0.9691
1177	8.499	137.9	B_U	0.9691
1175	8.51	0	A_G	0.9691
1169	8.556	0	A_G	0.9691
1159	8.632	51.27	B_U	0.9691
1157	8.642	0	A_G	0.9691
1150	8.692	116.1	B_U	0.9691
1149	8.702	0	A_G	0.9691
1143	8.748	0.2292	B_U	0.9691
1138	8.789	0	A_G	0.9691
1127	8.874	0.2889	B_U	0.9691
1124	8.898	0	A_G	0.9691
1117	8.956	5.401	B_U	0.9691
1080	9.263	0	A_G	0.9691
1077	9.281	13.66	B_U	0.9691
1066	9.381	0	A_G	0.9794
1042	9.598	20.83	B_U	0.9794
1037	9.642	0	A_G	0.9794
1030	9.711	0	A_G	0.9794
1016	9.844	1.893	B_U	0.9794
1002	9.975	0	A_G	0.9794
984.8	10.15	0.0616	B_U	0.9794
936.6	10.68	3.587	B_U	0.9794
928.6	10.77	0.1763	A_U	0.9794
928.6	10.77	0	B_G	0.9794
925.7	10.8	0	B_G	0.9794
925.4	10.81	0.036	A_U	0.9794
913.9	10.94	0	A_G	0.9794
913.5	10.95	1.004	A_U	0.9794
913.4	10.95	0	B_G	0.9794
895	11.17	1.473	B_U	0.9794
893.8	11.19	0	A_G	0.9794
892.5	11.2	0	B_G	0.9794
892.1	11.21	0.829	A_U	0.9794
852.3	11.73	1.082	B_U	0.9794
850.8	11.75	0	A_G	0.9794
849	11.78	168.3	A_U	0.9794
847.8	11.8	0	B_G	0.9794
836.6	11.95	0	B_G	0.9794
834.7	11.98	1.459	B_U	0.9794
833.7	11.99	5.274	A_U	0.9794
819.3	12.21	0	A_G	0.9794
814.9	12.27	0.6225	B_U	0.9794
810.7	12.34	30.56	A_U	0.9794
805.6	12.41	0	B_G	0.9794
799.5	12.51	0	A_G	0.9794
795.5	12.57	0.0729	B_U	0.9794
794.1	12.59	0	B_G	0.9794
788.3	12.69	3.79	A_U	0.9794
775.7	12.89	0	B_G	0.9794
774.4	12.91	16.65	A_U	0.9794
767.1	13.04	1.954	A_U	0.9794
762.8	13.11	0	B_G	0.9794
758	13.19	0.1869	B_U	0.9794
753.6	13.27	0	B_G	0.9794
752.1	13.3	4.2	A_U	0.9794
751.6	13.31	0	A_G	0.9794
743.7	13.45	0.7974	A_U	0.9794
740.9	13.5	0	B_G	0.9794
730.8	13.68	0	B_G	0.9794
729.2	13.71	3.617	A_U	0.9794
726.1	13.77	0	A_G	0.9794
711.5	14.05	2.096	A_U	0.9794
707.8	14.13	0.9645	B_U	0.9794
707.5	14.13	0	B_G	0.9794
704.7	14.19	0	A_G	0.9794
680.2	14.7	0	A_G	0.9794
678.7	14.73	0	B_G	0.9794
672.6	14.87	0.941	B_U	0.9794
667.7	14.98	1.678	A_U	0.9794
663.5	15.07	0	A_G	0.9794
650.2	15.38	5.631	B_U	0.9794
632.5	15.81	1.61	A_U	0.9794
630.8	15.85	0	B_G	0.9794
625.9	15.98	0	A_G	0.9794
623.4	16.04	0	B_G	0.9794
614.9	16.26	20.09	B_U	0.9794
605.8	16.51	0	B_G	0.9794
605.3	16.52	0	A_G	0.9794
600.8	16.65	1.755	B_U	0.9794
599.3	16.69	0.0015	A_U	0.9794
596.3	16.77	2.324	A_U	0.9794
594.2	16.83	3.461	A_U	0.9794
593.2	16.86	0	B_G	0.9794
589.9	16.95	0	A_G	0.9794
586.8	17.04	7.557	B_U	0.9794
584.8	17.1	0	B_G	0.9794
573.1	17.45	0	B_G	0.9794
568.9	17.58	6.008	A_U	0.9794
563.9	17.73	0.0072	A_U	0.9794
562.8	17.77	0	A_G	0.9794
555.5	18	0	B_G	0.9794
554.1	18.05	5.757	B_U	0.9794
541.5	18.47	0.3716	B_U	0.9794
540.8	18.49	1.44	A_U	0.9794
537.2	18.61	0.0032	A_U	0.9794
533.6	18.74	0	A_G	0.9794
531	18.83	0	B_G	0.9794
523.5	19.1	2.981	B_U	0.9794
509.6	19.62	1.253	A_U	0.9794
505.1	19.8	0	A_G	0.9794
496.7	20.13	8.773	B_U	0.9794
490.8	20.38	0	A_G	0.9794
478.5	20.9	0.9895	B_U	0.9794
472.9	21.15	2.513	B_U	0.9794
462.8	21.61	0	B_G	0.9794
452.8	22.09	0.1275	A_U	0.9794
444	22.52	0	A_G	0.9794
430.6	23.22	0	B_G	0.9794
415.8	24.05	3.076	B_U	0.9794
415.5	24.07	0	A_G	0.9794
399.5	25.03	0.8356	A_U	0.9794
399	25.06	0	B_G	0.9794
395.4	25.29	0.0208	A_U	0.9794
387.1	25.83	0.0005	A_U	0.9794
385.4	25.95	0	B_G	0.9794
375	26.66	0	B_G	0.9794
365.6	27.35	0	A_G	0.9794
354.4	28.22	0	B_G	0.9794
348.8	28.67	0.7555	B_U	0.9794
345.6	28.93	0.2509	A_U	0.9794
332.4	30.09	0.5976	A_U	0.9794
327	30.58	0	A_G	0.9794
326.1	30.66	1.187	B_U	0.9794
311.7	32.08	0	B_G	0.9794
294.6	33.94	0	B_G	0.9794
292.7	34.16	0	A_G	0.9794
288.2	34.7	30.93	B_U	0.9794
274.7	36.4	1.834	A_U	0.9794
273.9	36.51	0	B_G	0.9794
248.9	40.18	0	B_G	0.9794
246.4	40.58	0.1968	A_U	0.9794
231.1	43.26	0	A_G	0.9794
224.3	44.58	0	A_G	0.9794
222	45.05	0.7645	A_U	0.9794
195.7	51.09	16.85	B_U	0.9794
191.6	52.21	0	B_G	0.9794
187	53.49	0.0033	A_U	0.9794
178.9	55.89	1.365	A_U	0.9794
151.2	66.13	0	B_G	0.9794
134.1	74.56	0	B_G	0.9794
124.5	80.34	0.0113	A_U	0.9794
104	96.18	0	B_G	0.9794
89.59	111.6	0.004	A_U	0.9794
68.52	145.9	0	B_G	0.9794
58.64	170.5	0.5311	A_U	0.9794
54.58	183.2	0	B_G	0.9794
29.36	340.6	0.0004	A_U	0.9794
24.07	415.5	0.011	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