NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3052	3.276	0	A_G	0.9597
3052	3.277	410.9	B_U	0.9597
3051	3.277	389.8	B_U	0.9597
3051	3.277	0	A_G	0.9597
3050	3.279	0	A_G	0.9597
3050	3.279	66.49	B_U	0.9597
3040	3.29	0	A_G	0.9597
3040	3.29	140.1	B_U	0.9597
3035	3.295	0	A_G	0.9597
3035	3.295	5.038	B_U	0.9597
3034	3.296	14.57	B_U	0.9597
3034	3.296	0	A_G	0.9597
3033	3.298	0	A_G	0.9597
3032	3.298	38.42	B_U	0.9597
3031	3.299	80.82	B_U	0.9597
3031	3.299	0	A_G	0.9597
3030	3.301	0	A_G	0.9597
3030	3.301	27.24	B_U	0.9597
3028	3.302	0.3492	B_U	0.9597
3028	3.302	0	A_G	0.9597
1618	6.18	30.99	B_U	0.9691
1617	6.183	0	A_G	0.9691
1609	6.215	0	A_G	0.9691
1602	6.241	259.7	B_U	0.9691
1595	6.268	167.3	B_U	0.9691
1592	6.281	0	A_G	0.9691
1587	6.299	0	A_G	0.9691
1584	6.313	16.37	B_U	0.9691
1581	6.327	0	A_G	0.9691
1576	6.343	15.26	B_U	0.9691
1569	6.374	0	A_G	0.9691
1557	6.424	152.3	B_U	0.9691
1549	6.454	0	A_G	0.9691
1545	6.474	39.29	B_U	0.9691
1535	6.515	0	A_G	0.9691
1533	6.521	125.5	B_U	0.9691
1513	6.608	0	A_G	0.9691
1500	6.668	0	A_G	0.9691
1495	6.687	0.1281	B_U	0.9691
1493	6.696	0	A_G	0.9691
1487	6.726	7.928	B_U	0.9691
1479	6.76	0	A_G	0.9691
1478	6.767	29.32	B_U	0.9691
1467	6.818	0	A_G	0.9691
1460	6.848	75.32	B_U	0.9691
1457	6.865	3.941	B_U	0.9691
1446	6.916	40.89	B_U	0.9691
1443	6.93	10.9	B_U	0.9691
1442	6.936	0	A_G	0.9691
1431	6.989	0	A_G	0.9691
1426	7.013	0	A_G	0.9691
1424	7.021	0	A_G	0.9691
1417	7.058	168.5	B_U	0.9691
1412	7.081	0	A_G	0.9691
1411	7.085	62.4	B_U	0.9691
1407	7.108	0	A_G	0.9691
1406	7.112	0.4201	B_U	0.9691
1402	7.135	0.8779	B_U	0.9691
1395	7.171	3.678	B_U	0.9691
1390	7.196	0	A_G	0.9691
1387	7.21	0.3672	B_U	0.9691
1385	7.22	0	A_G	0.9691
1379	7.251	0	A_G	0.9691
1371	7.292	22.57	B_U	0.9691
1371	7.292	0	A_G	0.9691
1365	7.325	23.3	B_U	0.9691
1364	7.329	0	A_G	0.9691
1357	7.371	0	A_G	0.9691
1357	7.372	53.11	B_U	0.9691
1352	7.394	19.61	B_U	0.9691
1345	7.437	0	A_G	0.9691
1342	7.454	2.122	B_U	0.9691
1336	7.487	0	A_G	0.9691
1324	7.553	56.29	B_U	0.9691
1321	7.569	0	A_G	0.9691
1315	7.607	0.0258	B_U	0.9691
1306	7.655	0	A_G	0.9691
1296	7.714	0	A_G	0.9691
1293	7.733	969.7	B_U	0.9691
1289	7.759	0	A_G	0.9691
1277	7.829	56.68	B_U	0.9691
1266	7.899	0	A_G	0.9691
1259	7.943	33.77	B_U	0.9691
1245	8.031	43.62	B_U	0.9691
1237	8.084	0	A_G	0.9691
1233	8.109	0	A_G	0.9691
1222	8.183	12.15	B_U	0.9691
1218	8.209	25.94	B_U	0.9691
1218	8.213	0	A_G	0.9691
1202	8.318	0	A_G	0.9691
1194	8.379	2.977	B_U	0.9691
1186	8.432	201.3	B_U	0.9691
1180	8.477	0	A_G	0.9691
1172	8.532	0	A_G	0.9691
1172	8.536	53.41	B_U	0.9691
1167	8.567	0	A_G	0.9691
1159	8.629	48.29	B_U	0.9691
1153	8.675	26.79	B_U	0.9691
1151	8.685	0	A_G	0.9691
1137	8.794	6.979	B_U	0.9691
1135	8.813	0	A_G	0.9691
1133	8.827	15.05	B_U	0.9691
1125	8.891	0	A_G	0.9691
1107	9.037	15.23	B_U	0.9691
1085	9.216	13.23	B_U	0.9794
1081	9.247	0	A_G	0.9794
1077	9.284	0	A_G	0.9691
1056	9.474	7.804	B_U	0.9794
1040	9.615	0	A_G	0.9794
1028	9.729	40.25	B_U	0.9794
1022	9.789	0	A_G	0.9794
991.4	10.09	1.018	B_U	0.9794
938.6	10.65	0	A_G	0.9794
938	10.66	0	B_G	0.9794
937.8	10.66	0.0047	A_U	0.9794
928.3	10.77	0	B_G	0.9794
928.3	10.77	0.0091	A_U	0.9794
916.8	10.91	0.846	B_U	0.9794
913.2	10.95	0	A_G	0.9794
912.7	10.96	0	B_G	0.9794
912.7	10.96	0.0368	A_U	0.9794
904	11.06	0	A_G	0.9794
901.9	11.09	9.262	B_U	0.9794
861.8	11.6	192.7	A_U	0.9794
861	11.61	0	B_G	0.9794
858.5	11.65	0	A_G	0.9794
853.4	11.72	0	B_G	0.9794
848.9	11.78	0	A_G	0.9794
848.6	11.78	0.8499	A_U	0.9794
846.4	11.81	0.6478	B_U	0.9794
837.7	11.94	42.28	A_U	0.9794
833.5	12	2.812	B_U	0.9794
832.7	12.01	0	B_G	0.9794
816.2	12.25	0	B_G	0.9794
808.8	12.36	8.398	A_U	0.9794
802.6	12.46	0	A_G	0.9794
800.3	12.5	0.5456	A_U	0.9794
799.6	12.51	5.256	B_U	0.9794
788.1	12.69	0	B_G	0.9794
785.6	12.73	0	B_G	0.9794
774.9	12.9	7.694	A_U	0.9794
766.4	13.05	1.397	A_U	0.9794
762	13.12	0	B_G	0.9794
761.1	13.14	0.9725	B_U	0.9794
756.7	13.21	0	B_G	0.9794
755.8	13.23	2.706	A_U	0.9794
747.8	13.37	0	A_G	0.9794
737.4	13.56	1.437	B_U	0.9794
734.7	13.61	0.5067	A_U	0.9794
732.6	13.65	0	B_G	0.9794
728.2	13.73	0	B_G	0.9794
726.8	13.76	0.4229	B_U	0.9794
723	13.83	0.0584	A_U	0.9794
716.1	13.96	0	A_G	0.9794
705.8	14.17	0	B_G	0.9794
695.9	14.37	1.708	A_U	0.9794
694.8	14.39	0	B_G	0.9794
689.5	14.5	0	A_G	0.9794
682.5	14.65	0.0579	A_U	0.9794
670.6	14.91	0	A_G	0.9794
668.8	14.95	4.32	A_U	0.9794
668.4	14.96	1.301	B_U	0.9794
664	15.06	0	A_G	0.9794
659.6	15.16	2.748	B_U	0.9794
642.8	15.56	0	B_G	0.9794
632.9	15.8	8.553	B_U	0.9794
631.3	15.84	0	A_G	0.9794
631	15.85	0	B_G	0.9794
611.2	16.36	3.942	B_U	0.9794
610.9	16.37	5.008	A_U	0.9794
604.9	16.53	0	A_G	0.9794
602.7	16.59	0	B_G	0.9794
597	16.75	2.304	A_U	0.9794
596.8	16.76	0	B_G	0.9794
592.4	16.88	4.533	A_U	0.9794
588.8	16.98	0.319	A_U	0.9794
583.3	17.14	0	A_G	0.9794
579.2	17.27	0	B_G	0.9794
577	17.33	3.812	B_U	0.9794
566.3	17.66	0.8358	B_U	0.9794
565.9	17.67	1.641	A_U	0.9794
563.6	17.74	0	B_G	0.9794
555.5	18	0	B_G	0.9794
549.1	18.21	0.0829	A_U	0.9794
546.7	18.29	0	A_G	0.9794
545.6	18.33	1.754	B_U	0.9794
536.9	18.62	0.1293	A_U	0.9794
534	18.73	0	A_G	0.9794
527.3	18.97	0	B_G	0.9794
526.4	19	4.501	B_U	0.9794
518.8	19.27	0	A_G	0.9794
497.3	20.11	0.0063	A_U	0.9794
493.7	20.26	0	A_G	0.9794
480.7	20.8	5.211	B_U	0.9794
476.5	20.99	0	B_G	0.9794
473.6	21.11	7.455	B_U	0.9794
458.5	21.81	0.4346	B_U	0.9794
456.3	21.92	0.0207	A_U	0.9794
443.1	22.57	0	A_G	0.9794
417.8	23.94	6.71	B_U	0.9794
415.9	24.04	0	B_G	0.9794
412.2	24.26	0	A_G	0.9794
411.6	24.29	0	B_G	0.9794
409.4	24.43	0	B_G	0.9794
399	25.06	0.6668	A_U	0.9794
391.9	25.52	0	B_G	0.9794
388.9	25.71	0.3901	A_U	0.9794
366.1	27.31	0	A_G	0.9794
361.5	27.66	0.228	A_U	0.9794
348.9	28.66	0	B_G	0.9794
348.6	28.69	10.01	B_U	0.9794
343.2	29.14	0.0017	A_U	0.9794
329.3	30.37	0	A_G	0.9794
326.2	30.66	0.7389	A_U	0.9794
324.1	30.85	4.66	B_U	0.9794
319.5	31.29	2.71	A_U	0.9794
317.3	31.51	6.38	B_U	0.9794
309.9	32.27	0	B_G	0.9794
307.2	32.56	0	A_G	0.9794
304.9	32.8	0	B_G	0.9794
268.2	37.29	0	B_G	0.9794
254.6	39.27	0.0531	A_U	0.9794
240.6	41.57	0	B_G	0.9794
232.8	42.95	0.0072	A_U	0.9794
231	43.3	0	A_G	0.9794
214	46.72	0	A_G	0.9794
190.7	52.45	0.1619	A_U	0.9794
190.6	52.46	0	B_G	0.9794
175.7	56.9	0	B_G	0.9794
173.4	57.66	1.293	A_U	0.9794
167.6	59.65	9.761	B_U	0.9794
162	61.71	0	B_G	0.9794
123.8	80.8	0.2069	A_U	0.9794
109.5	91.29	0.0086	A_U	0.9794
101.8	98.22	0	B_G	0.9794
71.09	140.7	0	B_G	0.9794
66.66	150	0.5028	A_U	0.9794
62.64	159.6	0	B_G	0.9794
31.85	314	0.0685	A_U	0.9794
25.61	390.5	0.0223	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