NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3068	3.26	0	A_G	0.9597
3067	3.26	273.3	B_U	0.9597
3067	3.261	149.9	B_U	0.9597
3067	3.261	0	A_G	0.9597
3065	3.262	0	A_G	0.9597
3065	3.262	26.54	B_U	0.9597
3053	3.275	0	A_G	0.9597
3053	3.275	64.44	B_U	0.9597
3051	3.278	0	A_G	0.9597
3050	3.278	25.1	B_U	0.9597
3050	3.278	10.74	B_U	0.9597
3050	3.279	0	A_G	0.9597
3049	3.279	0	A_G	0.9597
3049	3.28	8.835	B_U	0.9597
3048	3.281	26.89	B_U	0.9597
3048	3.281	0	A_G	0.9597
3047	3.282	0	A_G	0.9597
3047	3.282	5.987	B_U	0.9597
3046	3.283	7.716	B_U	0.9597
3046	3.283	0	A_G	0.9597
1625	6.153	5.247	B_U	0.9691
1624	6.158	0	A_G	0.9691
1620	6.172	0	A_G	0.9691
1616	6.187	51.55	B_U	0.9691
1606	6.226	2.352	B_U	0.9691
1601	6.247	0	A_G	0.9691
1599	6.254	22.61	B_U	0.9691
1592	6.281	0	A_G	0.9691
1587	6.302	0	A_G	0.9691
1584	6.314	0	A_G	0.9691
1583	6.317	4.037	B_U	0.9691
1566	6.384	10.78	B_U	0.9691
1562	6.404	0	A_G	0.9691
1554	6.433	0.2063	B_U	0.9691
1548	6.462	0	A_G	0.9691
1543	6.479	4.503	B_U	0.9691
1519	6.583	0	A_G	0.9691
1507	6.638	9.684	B_U	0.9691
1506	6.64	0	A_G	0.9691
1501	6.66	0	A_G	0.9691
1497	6.68	22.47	B_U	0.9691
1491	6.706	0	A_G	0.9691
1486	6.73	4.841	B_U	0.9691
1476	6.774	0	A_G	0.9691
1471	6.798	1.351	B_U	0.9691
1463	6.834	0.0481	B_U	0.9691
1455	6.873	4.172	B_U	0.9691
1450	6.897	1.83	B_U	0.9691
1448	6.906	0	A_G	0.9691
1437	6.957	0	A_G	0.9691
1435	6.967	0	A_G	0.9691
1431	6.988	0	A_G	0.9691
1425	7.018	20.59	B_U	0.9691
1418	7.055	0	A_G	0.9691
1416	7.06	0	A_G	0.9691
1415	7.065	16.54	B_U	0.9691
1410	7.09	2.364	B_U	0.9691
1407	7.107	2.476	B_U	0.9691
1400	7.143	1.257	B_U	0.9691
1396	7.165	0	A_G	0.9691
1395	7.168	3.553	B_U	0.9691
1391	7.19	0	A_G	0.9691
1385	7.218	0	A_G	0.9691
1381	7.24	1.907	B_U	0.9691
1377	7.263	0	A_G	0.9691
1373	7.281	0	A_G	0.9691
1373	7.284	2.405	B_U	0.9691
1368	7.31	0.9781	B_U	0.9691
1367	7.313	0	A_G	0.9691
1360	7.355	35.26	B_U	0.9691
1357	7.368	0.7907	B_U	0.9691
1351	7.402	0	A_G	0.9691
1344	7.439	0	A_G	0.9691
1327	7.534	0	A_G	0.9691
1327	7.535	7.786	B_U	0.9691
1318	7.587	0.4621	B_U	0.9691
1311	7.625	0	A_G	0.9691
1303	7.676	0	A_G	0.9691
1300	7.694	2.184	B_U	0.9691
1294	7.726	0	A_G	0.9691
1281	7.804	11.16	B_U	0.9691
1270	7.877	0	A_G	0.9691
1262	7.921	3.15	B_U	0.9691
1248	8.014	17.99	B_U	0.9691
1244	8.041	0	A_G	0.9691
1236	8.091	0	A_G	0.9691
1227	8.152	0.0982	B_U	0.9691
1218	8.21	0	A_G	0.9691
1217	8.214	9.741	B_U	0.9691
1205	8.299	0	A_G	0.9691
1198	8.347	3.715	B_U	0.9691
1195	8.371	3.921	B_U	0.9691
1182	8.459	0	A_G	0.9691
1177	8.496	24.36	B_U	0.9691
1176	8.501	0	A_G	0.9691
1173	8.524	0	A_G	0.9691
1166	8.576	1.884	B_U	0.9691
1156	8.647	0	A_G	0.9691
1156	8.649	0.6568	B_U	0.9691
1140	8.77	12.22	B_U	0.9691
1139	8.78	0	A_G	0.9691
1136	8.804	1.207	B_U	0.9691
1129	8.859	0	A_G	0.9691
1108	9.027	10.22	B_U	0.9691
1088	9.194	3.972	B_U	0.9794
1084	9.225	0	A_G	0.9794
1081	9.251	0	A_G	0.9691
1057	9.458	2.402	B_U	0.9794
1041	9.607	0	A_G	0.9794
1029	9.717	5.473	B_U	0.9794
1023	9.777	0	A_G	0.9794
994.4	10.06	0.8122	B_U	0.9794
957.2	10.45	0	B_G	0.9794
957	10.45	0.0266	A_U	0.9794
953.1	10.49	0.0495	A_U	0.9794
953	10.49	0	B_G	0.9794
941	10.63	0	A_G	0.9794
936.2	10.68	0	B_G	0.9794
936.2	10.68	0.0504	A_U	0.9794
916.8	10.91	0.9947	B_U	0.9794
915.6	10.92	0	A_G	0.9794
905.6	11.04	0	A_G	0.9794
901.2	11.1	2.804	B_U	0.9794
891.3	11.22	188.6	A_U	0.9794
891	11.22	0	B_G	0.9794
882.6	11.33	0	B_G	0.9794
878.4	11.38	13.41	A_U	0.9794
868.7	11.51	8.176	A_U	0.9794
864	11.57	0	B_G	0.9794
859.9	11.63	0	A_G	0.9794
849.7	11.77	0	A_G	0.9794
847.1	11.8	5.578	B_U	0.9794
840.5	11.9	0	B_G	0.9794
834.2	11.99	23.81	A_U	0.9794
833.6	12	3.592	B_U	0.9794
825.7	12.11	4.072	A_U	0.9794
818.4	12.22	0	B_G	0.9794
803.4	12.45	0	A_G	0.9794
801.8	12.47	3.58	B_U	0.9794
797.3	12.54	0	B_G	0.9794
791.8	12.63	13.43	A_U	0.9794
781.7	12.79	2.286	A_U	0.9794
778.1	12.85	0	B_G	0.9794
762.9	13.11	1.363	B_U	0.9794
761.2	13.14	0	B_G	0.9794
760.7	13.15	2.476	A_U	0.9794
748.2	13.36	0	A_G	0.9794
738.4	13.54	1.487	B_U	0.9794
734.8	13.61	0.1636	A_U	0.9794
733.3	13.64	0	B_G	0.9794
729.6	13.71	0	B_G	0.9794
726.9	13.76	3.079	B_U	0.9794
726.1	13.77	0.0268	A_U	0.9794
715.1	13.98	0	A_G	0.9794
710.5	14.07	0	B_G	0.9794
700	14.29	1.456	A_U	0.9794
695.5	14.38	0	B_G	0.9794
689.6	14.5	0	A_G	0.9794
683	14.64	0.0158	A_U	0.9794
671	14.9	0	A_G	0.9794
668.8	14.95	5.684	A_U	0.9794
668.2	14.97	0.1272	B_U	0.9794
666.2	15.01	0	A_G	0.9794
659.5	15.16	0.0509	B_U	0.9794
639.8	15.63	0	B_G	0.9794
634.4	15.76	0.3891	B_U	0.9794
632.4	15.81	0	B_G	0.9794
631.4	15.84	0	A_G	0.9794
612.8	16.32	6.208	A_U	0.9794
610.4	16.38	0.3639	B_U	0.9794
604.5	16.54	0	A_G	0.9794
604.1	16.55	0	B_G	0.9794
600.7	16.65	0	B_G	0.9794
598.1	16.72	2.495	A_U	0.9794
592.2	16.89	4.542	A_U	0.9794
590.7	16.93	1.829	A_U	0.9794
583.4	17.14	0	A_G	0.9794
579.9	17.24	0	B_G	0.9794
578	17.3	2.224	B_U	0.9794
568	17.61	1.115	A_U	0.9794
566.1	17.66	0.1409	B_U	0.9794
563.9	17.73	0	B_G	0.9794
556.1	17.98	0	B_G	0.9794
549.7	18.19	0.029	A_U	0.9794
546.6	18.29	0	A_G	0.9794
545.6	18.33	0.1579	B_U	0.9794
539.4	18.54	0.2242	A_U	0.9794
534.6	18.71	0	A_G	0.9794
529.9	18.87	0	B_G	0.9794
526.2	19	0.7945	B_U	0.9794
518.1	19.3	0	A_G	0.9794
500.5	19.98	0.0482	A_U	0.9794
494	20.24	0	A_G	0.9794
481.7	20.76	3.229	B_U	0.9794
475.7	21.02	0	B_G	0.9794
474	21.1	1.426	B_U	0.9794
459.4	21.77	0.0009	A_U	0.9794
459	21.79	0.5575	B_U	0.9794
443.1	22.57	0	A_G	0.9794
433.3	23.08	0	B_G	0.9794
418.2	23.91	2.64	B_U	0.9794
416.9	23.99	0	B_G	0.9794
412.9	24.22	0	A_G	0.9794
408.9	24.46	0	B_G	0.9794
400.5	24.97	0	B_G	0.9794
398.5	25.09	1.194	A_U	0.9794
393.4	25.42	0.0014	A_U	0.9794
365.8	27.34	0	A_G	0.9794
359.6	27.81	0.596	A_U	0.9794
350.2	28.56	0	B_G	0.9794
349.7	28.59	1.813	B_U	0.9794
347.9	28.74	0.0086	A_U	0.9794
330.1	30.29	0	A_G	0.9794
327.1	30.57	2.055	A_U	0.9794
324.2	30.85	8.396	B_U	0.9794
321.6	31.09	2.344	A_U	0.9794
317.4	31.51	2.998	B_U	0.9794
311.2	32.13	0	B_G	0.9794
307.3	32.54	0	A_G	0.9794
304.6	32.83	0	B_G	0.9794
270.3	37	0	B_G	0.9794
255	39.21	0.0495	A_U	0.9794
239.7	41.72	0	B_G	0.9794
236.1	42.36	0	A_U	0.9794
231.9	43.13	0	A_G	0.9794
214.7	46.58	0	A_G	0.9794
190.8	52.41	0.0525	A_U	0.9794
190.8	52.42	0	B_G	0.9794
175.5	56.97	0	B_G	0.9794
172.7	57.9	1.947	A_U	0.9794
168.5	59.36	6.345	B_U	0.9794
162.3	61.63	0	B_G	0.9794
123.7	80.87	0.0696	A_U	0.9794
109.7	91.13	0.1443	A_U	0.9794
100.7	99.33	0	B_G	0.9794
71.98	138.9	0	B_G	0.9794
65.95	151.6	1.63	A_U	0.9794
62.72	159.4	0	B_G	0.9794
32.6	306.7	0.0894	A_U	0.9794
25.69	389.3	0.1856	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