NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.207	0	A_G	0.9597
3118	3.207	16.71	B_U	0.9597
3105	3.221	0	A_G	0.9597
3105	3.221	2.225	B_U	0.9597
3096	3.23	0	A_G	0.9597
3096	3.23	4.112	B_U	0.9597
3089	3.237	0	A_G	0.9597
3089	3.237	20.46	B_U	0.9597
3081	3.246	0	A_G	0.9597
3081	3.246	0.9048	B_U	0.9597
3079	3.247	3.709	B_U	0.9597
3079	3.248	0	A_G	0.9597
3076	3.251	0.039	B_U	0.9597
3076	3.251	0	A_G	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	2.489	B_U	0.9597
3071	3.256	0	A_G	0.9597
3071	3.256	3.285	B_U	0.9597
3070	3.258	0	A_G	0.9597
3070	3.258	0.4361	B_U	0.9597
1615	6.191	0	A_G	0.9691
1611	6.208	460.6	B_U	0.9691
1604	6.235	0	A_G	0.9691
1597	6.261	263	B_U	0.9691
1594	6.274	75.65	B_U	0.9691
1593	6.278	0	A_G	0.9691
1588	6.297	0	A_G	0.9691
1582	6.323	264.1	B_U	0.9691
1576	6.347	197.4	B_U	0.9691
1574	6.352	0	A_G	0.9691
1572	6.363	0	A_G	0.9691
1570	6.371	376.4	B_U	0.9691
1553	6.438	0	A_G	0.9691
1546	6.467	0	A_G	0.9691
1545	6.472	68.21	B_U	0.9691
1537	6.506	0	A_G	0.9691
1525	6.558	63.59	B_U	0.9691
1511	6.616	122.1	B_U	0.9691
1510	6.624	0	A_G	0.9691
1505	6.643	242.5	B_U	0.9691
1490	6.711	0	A_G	0.9691
1486	6.728	26.46	B_U	0.9691
1482	6.748	0	A_G	0.9691
1477	6.771	6.219	B_U	0.9691
1463	6.834	17.61	B_U	0.9691
1460	6.847	0	A_G	0.9691
1459	6.856	0	A_G	0.9691
1455	6.873	22.14	B_U	0.9691
1444	6.924	0	A_G	0.9691
1437	6.959	52.85	B_U	0.9691
1432	6.983	0	A_G	0.9691
1427	7.008	16.94	B_U	0.9691
1422	7.031	0	A_G	0.9691
1421	7.035	16.13	B_U	0.9691
1412	7.08	0	A_G	0.9691
1405	7.117	71	B_U	0.9691
1403	7.127	0	A_G	0.9691
1402	7.133	0	A_G	0.9691
1396	7.161	67.12	B_U	0.9691
1390	7.193	0	A_G	0.9691
1390	7.195	31.52	B_U	0.9691
1389	7.2	0	A_G	0.9691
1383	7.229	7.341	B_U	0.9691
1374	7.279	96.73	B_U	0.9691
1371	7.292	0	A_G	0.9691
1367	7.316	105.5	B_U	0.9691
1362	7.34	0	A_G	0.9691
1359	7.359	172.2	B_U	0.9691
1355	7.382	7.594	B_U	0.9691
1353	7.388	0	A_G	0.9691
1336	7.486	35.63	B_U	0.9691
1333	7.502	0	A_G	0.9691
1332	7.51	462.9	B_U	0.9691
1328	7.529	0	A_G	0.9691
1316	7.6	0	A_G	0.9691
1314	7.611	694.5	B_U	0.9691
1295	7.719	7.88	B_U	0.9691
1293	7.735	0	A_G	0.9691
1288	7.764	0	A_G	0.9691
1285	7.785	48.27	B_U	0.9691
1276	7.836	94.2	B_U	0.9691
1266	7.901	0	A_G	0.9691
1257	7.957	258.8	B_U	0.9691
1243	8.042	0	A_G	0.9691
1237	8.083	30.68	B_U	0.9691
1217	8.216	0	A_G	0.9691
1214	8.24	152.7	B_U	0.9691
1207	8.286	0	A_G	0.9691
1202	8.321	29.67	B_U	0.9691
1197	8.355	16.71	B_U	0.9691
1192	8.391	0	A_G	0.9691
1187	8.425	0	A_G	0.9691
1183	8.454	185.8	B_U	0.9691
1182	8.457	0	A_G	0.9691
1170	8.549	154.7	B_U	0.9691
1165	8.584	43.4	B_U	0.9691
1162	8.609	0	A_G	0.9691
1134	8.822	9.608	B_U	0.9691
1133	8.825	0	A_G	0.9691
1126	8.878	0	A_G	0.9691
1115	8.971	0	A_G	0.9691
1100	9.092	2.126	B_U	0.9691
1096	9.125	0	A_G	0.9691
1085	9.213	3.327	B_U	0.9691
1081	9.252	0	A_G	0.9794
1052	9.509	0	A_G	0.9794
1041	9.606	13.38	B_U	0.9794
1012	9.879	15.56	B_U	0.9794
996.1	10.04	20.32	B_U	0.9794
992.5	10.08	0.4365	A_U	0.9794
992.5	10.08	0	B_G	0.9794
979.9	10.21	0	B_G	0.9794
979.4	10.21	0.2019	A_U	0.9794
974.6	10.26	12.7	B_U	0.9794
968.2	10.33	8.942	A_U	0.9794
967.8	10.33	0	B_G	0.9794
963.8	10.38	0	A_G	0.9794
950.5	10.52	0	A_G	0.9794
949.4	10.53	0	B_G	0.9794
948.7	10.54	14.97	A_U	0.9794
938.4	10.66	1.552	B_U	0.9794
925.9	10.8	69.82	A_U	0.9794
924.8	10.81	0	B_G	0.9794
915	10.93	0	A_G	0.9794
905.7	11.04	0	B_G	0.9794
904.1	11.06	44.58	A_U	0.9794
882.5	11.33	0.0075	A_U	0.9794
881.7	11.34	0	B_G	0.9794
879.7	11.37	3.402	B_U	0.9794
864.1	11.57	4.486	B_U	0.9794
828.3	12.07	0	A_G	0.9794
824.5	12.13	0.6857	A_U	0.9794
823.5	12.14	0	B_G	0.9794
819.3	12.21	0	A_G	0.9794
812	12.32	2.685	B_U	0.9794
809.2	12.36	0	B_G	0.9794
803.9	12.44	0.104	A_U	0.9794
799.9	12.5	94.2	A_U	0.9794
795.8	12.57	0	B_G	0.9794
791.2	12.64	14.17	B_U	0.9794
789.4	12.67	0	A_G	0.9794
765.6	13.06	0	A_G	0.9794
755.3	13.24	0	A_G	0.9794
747.9	13.37	2.214	B_U	0.9794
744.2	13.44	0	B_G	0.9794
743.4	13.45	0.237	A_U	0.9794
737.4	13.56	0	A_G	0.9794
729.9	13.7	1.704	A_U	0.9794
727.5	13.74	0	B_G	0.9794
723.4	13.82	17.13	A_U	0.9794
722	13.85	0	B_G	0.9794
707.7	14.13	0.6165	A_U	0.9794
701.1	14.26	0	B_G	0.9794
691.4	14.46	0.8914	B_U	0.9794
678	14.75	0	B_G	0.9794
675.3	14.81	0	A_G	0.9794
668.6	14.96	6.34	A_U	0.9794
652.2	15.33	0	A_G	0.9794
648.3	15.42	6.631	B_U	0.9794
646.7	15.46	0	B_G	0.9794
630.7	15.86	0.0301	A_U	0.9794
626	15.97	0	A_G	0.9794
625.6	15.98	0.9718	B_U	0.9794
621	16.1	0	A_G	0.9794
610.7	16.37	0	B_G	0.9794
610.2	16.39	0.9466	B_U	0.9794
604.1	16.55	0.1239	A_U	0.9794
603.5	16.57	0	A_G	0.9794
599.2	16.69	0	B_G	0.9794
595.4	16.8	1.661	B_U	0.9794
593.8	16.84	0.7931	A_U	0.9794
593.1	16.86	0	B_G	0.9794
580.2	17.24	2.233	A_U	0.9794
577.6	17.31	0.1521	A_U	0.9794
569.3	17.57	3.115	B_U	0.9794
562.5	17.78	4.432	A_U	0.9794
562.4	17.78	0	B_G	0.9794
558.1	17.92	10.24	A_U	0.9794
547.2	18.28	0.6001	B_U	0.9794
545.7	18.33	0	A_G	0.9794
542.3	18.44	0	B_G	0.9794
537.5	18.6	15.6	B_U	0.9794
530.5	18.85	0.3074	A_U	0.9794
530.5	18.85	0	B_G	0.9794
527.6	18.95	10.89	B_U	0.9794
524.4	19.07	0	A_G	0.9794
521.4	19.18	0	A_G	0.9794
508.4	19.67	1.641	A_U	0.9794
486.7	20.54	0	A_G	0.9794
484.7	20.63	0	B_G	0.9794
480.6	20.81	4.742	B_U	0.9794
457.4	21.86	1.832	B_U	0.9794
440.1	22.72	0.1843	A_U	0.9794
433.4	23.07	0	A_G	0.9794
429	23.31	0	A_G	0.9794
418.1	23.92	0	B_G	0.9794
413.4	24.19	0	B_G	0.9794
412.3	24.26	0.2368	B_U	0.9794
408	24.51	0.4736	A_U	0.9794
395.3	25.3	0	B_G	0.9794
390.3	25.62	0.0773	A_U	0.9794
378.2	26.44	0	B_G	0.9794
375.2	26.65	0	A_G	0.9794
371.2	26.94	0	B_G	0.9794
352.9	28.34	0	B_G	0.9794
343.4	29.12	6.309	B_U	0.9794
341.7	29.27	0.327	A_U	0.9794
327.3	30.55	0.6689	A_U	0.9794
322.1	31.05	1.831	B_U	0.9794
308.1	32.46	0	A_G	0.9794
293.5	34.08	0	B_G	0.9794
281	35.59	0	B_G	0.9794
277.4	36.04	0	A_G	0.9794
277.2	36.07	1.59	A_U	0.9794
270.1	37.02	4.33	B_U	0.9794
250.5	39.92	5.061	A_U	0.9794
245.1	40.8	0	A_G	0.9794
243.4	41.09	0	B_G	0.9794
230.7	43.35	0.0263	A_U	0.9794
222.2	45	0	A_G	0.9794
203	49.26	5.041	B_U	0.9794
198.8	50.31	1.022	A_U	0.9794
191.2	52.29	0	B_G	0.9794
172.9	57.83	1.342	A_U	0.9794
150.1	66.6	0	B_G	0.9794
129.1	77.47	0.0065	A_U	0.9794
127.6	78.38	0	B_G	0.9794
116.3	85.96	0	B_G	0.9794
91.17	109.7	0.0572	A_U	0.9794
76.42	130.9	0	B_G	0.9794
53.24	187.8	5.845	A_U	0.9794
52.33	191.1	0	B_G	0.9794
36.54	273.7	0.015	A_U	0.9794
25.8	387.6	1.083	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