NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	8.999	A	0.9597
3121	3.205	63.72	A	0.9597
3120	3.205	4.518	B	0.9597
3108	3.218	15.24	B	0.9597
3103	3.223	1.236	A	0.9597
3103	3.223	123.6	B	0.9597
3098	3.228	106.6	A	0.9597
3098	3.228	33.18	B	0.9597
3090	3.236	2.045	A	0.9597
3090	3.237	0.3272	A	0.9597
3088	3.238	9.293	B	0.9597
3087	3.24	26.4	B	0.9597
3084	3.243	23.17	A	0.9597
3082	3.244	3.877	B	0.9597
3081	3.246	9.635	A	0.9597
3080	3.247	11.14	B	0.9597
3078	3.249	1.209	A	0.9597
3078	3.249	1.789	B	0.9597
3059	3.269	25.93	A	0.9597
3059	3.269	203.8	B	0.9597
3058	3.27	72.75	A	0.9597
3048	3.281	44.01	A	0.9597
3048	3.281	11.37	B	0.9597
3042	3.287	8.745	A	0.9597
3042	3.287	31.23	B	0.9597
3042	3.288	11.34	B	0.9597
3037	3.292	48.79	A	0.9597
3037	3.293	280.4	B	0.9597
1607	6.221	48.66	B	0.9691
1606	6.228	0.0174	A	0.9691
1605	6.232	75.68	B	0.9691
1597	6.261	0.2205	A	0.9691
1597	6.263	130	B	0.9691
1581	6.324	0.1057	A	0.9691
1581	6.324	767.9	B	0.9691
1577	6.34	270.8	B	0.9691
1576	6.344	1.655	A	0.9691
1573	6.356	51.06	A	0.9691
1565	6.388	95.9	A	0.9691
1560	6.408	3270	B	0.9691
1551	6.448	18.76	A	0.9691
1548	6.461	2225	B	0.9691
1530	6.535	808.7	B	0.9691
1524	6.562	32.05	A	0.9691
1496	6.684	77.59	A	0.9691
1496	6.686	27.89	B	0.9691
1495	6.689	13.05	A	0.9691
1488	6.721	221	B	0.9691
1487	6.724	3.094	A	0.9691
1475	6.78	1166	B	0.9691
1471	6.799	9.251	A	0.9691
1464	6.83	14.39	A	0.9691
1464	6.831	105.1	B	0.9691
1456	6.867	497.9	B	0.9691
1446	6.915	7.948	B	0.9691
1436	6.964	24.48	A	0.9691
1429	7	1.85	B	0.9691
1428	7.005	17.34	A	0.9691
1417	7.059	37.63	A	0.9691
1413	7.079	1.734	B	0.9691
1393	7.179	84.51	B	0.9691
1390	7.197	8.584	A	0.9691
1374	7.277	0.0324	A	0.9691
1362	7.341	796.2	B	0.9691
1345	7.433	27.44	A	0.9691
1345	7.435	122.1	B	0.9691
1340	7.463	3.783	A	0.9691
1339	7.467	33.05	B	0.9691
1337	7.481	8.297	A	0.9691
1329	7.524	690.3	B	0.9691
1329	7.526	61.1	A	0.9691
1312	7.623	696.3	B	0.9691
1310	7.632	6.462	A	0.9691
1305	7.663	17.42	B	0.9691
1303	7.672	13.47	A	0.9691
1296	7.716	341.8	B	0.9691
1295	7.723	96.23	A	0.9691
1286	7.774	600.8	B	0.9691
1285	7.781	111.6	A	0.9691
1278	7.824	8.032	B	0.9691
1265	7.903	1.679	A	0.9691
1263	7.916	3.329	B	0.9691
1257	7.958	3.625	A	0.9691
1249	8.004	108.8	A	0.9691
1247	8.018	319.6	B	0.9691
1244	8.036	925.3	B	0.9691
1241	8.059	22.17	A	0.9691
1222	8.18	98.35	A	0.9691
1222	8.181	2916	B	0.9691
1209	8.275	154.9	B	0.9691
1202	8.318	15.61	A	0.9691
1190	8.403	188.7	B	0.9691
1185	8.441	18.01	A	0.9691
1183	8.455	162.9	B	0.9691
1176	8.5	47.64	A	0.9691
1165	8.58	0.6454	A	0.9691
1163	8.599	69.93	B	0.9691
1162	8.603	5.691	A	0.9691
1138	8.789	8.809	B	0.9691
1138	8.79	0.0061	A	0.9691
1115	8.967	0.1076	B	0.9691
1115	8.971	6.677	A	0.9691
1109	9.02	57.54	B	0.9691
1102	9.072	3.672	A	0.9691
1099	9.099	196.3	B	0.9691
1087	9.198	9.31	A	0.9691
1083	9.235	3.114	B	0.9691
1081	9.249	9.294	B	0.9794
1078	9.277	9.288	A	0.9794
1067	9.37	12.16	A	0.9794
1065	9.394	84.53	B	0.9794
1063	9.412	9.051	A	0.9794
1051	9.519	93.11	B	0.9794
1031	9.699	0.3048	A	0.9794
999	10.01	279.1	B	0.9794
998.6	10.01	5.518	A	0.9794
995.2	10.05	2.082	B	0.9794
986.4	10.14	12.56	A	0.9794
984.1	10.16	285.8	B	0.9794
936.6	10.68	0.3685	B	0.9794
936.6	10.68	0.0159	A	0.9794
934.6	10.7	0.0073	A	0.9794
923.4	10.83	0.5066	A	0.9794
922.5	10.84	2.534	B	0.9794
922	10.85	0.523	A	0.9794
913.2	10.95	7.471	B	0.9794
912.9	10.95	0.0694	A	0.9794
900.8	11.1	1.471	B	0.9794
898.1	11.14	0.0096	A	0.9794
898	11.14	5.641	B	0.9794
886.5	11.28	13.52	B	0.9794
858	11.66	5.048	B	0.9794
855.8	11.68	0.1537	A	0.9794
844.5	11.84	0.0806	A	0.9794
840.4	11.9	9.043	B	0.9794
839	11.92	1.019	A	0.9794
834.9	11.98	0.142	A	0.9794
834.3	11.99	2.307	B	0.9794
814.4	12.28	2.715	A	0.9794
808.7	12.37	34.82	B	0.9794
806.1	12.4	16.55	B	0.9794
805.6	12.41	0.6408	A	0.9794
803.8	12.44	0.7817	B	0.9794
799.1	12.51	0.9672	A	0.9794
790.7	12.65	0.5131	A	0.9794
788.5	12.68	1.325	B	0.9794
784.2	12.75	0.1284	A	0.9794
779.4	12.83	50.97	B	0.9794
772.9	12.94	4.502	A	0.9794
768.8	13.01	210.5	B	0.9794
767.6	13.03	0.4113	A	0.9794
766.9	13.04	145.4	B	0.9794
750.5	13.32	0.3087	A	0.9794
749.2	13.35	27.57	B	0.9794
746	13.41	147.3	B	0.9794
744.7	13.43	0.2888	A	0.9794
740	13.51	23.69	B	0.9794
734.9	13.61	2.674	A	0.9794
718.2	13.92	7.448	B	0.9794
718.1	13.93	2.38	A	0.9794
717.5	13.94	0.0078	A	0.9794
712.9	14.03	17.25	B	0.9794
696.3	14.36	0.3475	A	0.9794
693.2	14.43	6.081	B	0.9794
689.1	14.51	0.0031	A	0.9794
682.5	14.65	65.73	B	0.9794
674.1	14.83	0.1758	A	0.9794
673.5	14.85	8.532	B	0.9794
668.9	14.95	1.334	A	0.9794
656.2	15.24	98.51	B	0.9794
651	15.36	14.98	B	0.9794
647.7	15.44	2.414	A	0.9794
637.7	15.68	0.2964	A	0.9794
622.5	16.06	34.38	B	0.9794
622.3	16.07	0.7871	A	0.9794
616	16.23	0.0288	B	0.9794
608.1	16.44	0.1293	A	0.9794
604.8	16.53	0.4674	A	0.9794
604.8	16.53	1.005	B	0.9794
603.9	16.56	1.08	B	0.9794
583.5	17.14	2.552	B	0.9794
583	17.15	0.097	A	0.9794
576.2	17.35	5.534	B	0.9794
552.6	18.1	1.223	A	0.9794
551.3	18.14	0.1126	A	0.9794
550.3	18.17	0.14	B	0.9794
545.9	18.32	0	A	0.9794
530.3	18.86	0.2091	A	0.9794
506.3	19.75	19.68	B	0.9794
503.6	19.86	7.876	B	0.9794
500.3	19.99	0.061	A	0.9794
489.3	20.44	0.8178	B	0.9794
484.4	20.64	0.0217	A	0.9794
467.9	21.37	9.126	B	0.9794
454.7	21.99	0.1653	A	0.9794
452.4	22.11	11.71	B	0.9794
448.5	22.3	1.79	A	0.9794
445	22.47	197.4	B	0.9794
430.6	23.22	0.3736	A	0.9794
426.1	23.47	37.91	B	0.9794
419.3	23.85	0.0129	A	0.9794
412	24.27	48.86	B	0.9794
411.7	24.29	2.085	A	0.9794
404.4	24.73	0.4721	A	0.9794
403.2	24.8	14.7	B	0.9794
390.1	25.63	28.67	B	0.9794
382.4	26.15	1.129	A	0.9794
356.8	28.03	3.481	B	0.9794
348.4	28.71	3.735	B	0.9794
347.5	28.77	0.4712	A	0.9794
327.1	30.58	0.0008	A	0.9794
317.7	31.47	1.248	B	0.9794
302.6	33.05	61.45	B	0.9794
282.3	35.43	0.3037	A	0.9794
274.1	36.48	1.969	B	0.9794
271.4	36.84	0.0028	A	0.9794
256.8	38.95	14.77	B	0.9794
229.1	43.65	0.2717	B	0.9794
219.7	45.52	0.0105	A	0.9794
197.1	50.72	0.0003	A	0.9794
177	56.5	0.2357	A	0.9794
172.7	57.92	0.4363	B	0.9794
163.9	61.03	0.132	B	0.9794
142.5	70.19	0.0385	A	0.9794
140.1	71.37	0.5974	A	0.9794
137.7	72.65	1.461	B	0.9794
112.8	88.68	0.0717	A	0.9794
112.7	88.74	1.127	B	0.9794
108.6	92.12	1.593	B	0.9794
97.28	102.8	0.6176	B	0.9794
85.97	116.3	0.0003	A	0.9794
71.35	140.1	0.0015	A	0.9794
69.52	143.9	0.0748	B	0.9794
51.96	192.5	0.0009	A	0.9794
49.03	204	0.2709	B	0.9794
37.42	267.2	0.0052	A	0.9794
17.39	575	0.0965	B	0.9794
16.31	613.2	0.0001	A	0.9794
9.291	1076	0.0007	A	0.9794
4.959	2016	0.0308	B	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