NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3105	3.221	63.94	A₁	0.9597
3097	3.229	108.4	B₂	0.9597
3097	3.229	25.05	A₁	0.9597
3084	3.243	4.459	B₂	0.9597
3075	3.252	3.629	A₁	0.9597
3074	3.253	15.6	B₂	0.9597
3052	3.277	201	A₁	0.9597
3051	3.277	201.4	B₂	0.9597
3051	3.278	6.131	A₁	0.9597
3043	3.286	116.5	A₁	0.9597
3042	3.287	106.1	B₂	0.9597
3041	3.288	15.72	A₁	0.9597
3041	3.289	6.9	B₂	0.9597
3035	3.295	4.72	B₂	0.9597
3035	3.295	19.84	A₁	0.9597
3033	3.297	26.71	B₂	0.9597
3032	3.298	47.19	A₁	0.9597
3031	3.3	0.1726	B₂	0.9597
3029	3.301	4.045	A₁	0.9597
3028	3.302	1.03	B₂	0.9597
1623	6.161	0.1043	A₁	0.9691
1606	6.227	41.88	B₂	0.9691
1602	6.243	0.6928	B₂	0.9691
1598	6.259	75.93	A₁	0.9691
1590	6.287	9.657	B₂	0.9691
1589	6.292	20.85	A₁	0.9691
1588	6.296	48.6	A₁	0.9691
1584	6.312	75.69	B₂	0.9691
1577	6.342	360.2	A₁	0.9691
1575	6.349	29.81	B₂	0.9691
1570	6.368	7.221	B₂	0.9691
1567	6.38	1.151	A₁	0.9691
1549	6.458	45.1	A₁	0.9691
1547	6.466	91.5	B₂	0.9691
1539	6.499	44.91	B₂	0.9691
1530	6.536	9.646	A₁	0.9691
1515	6.601	27.98	B₂	0.9691
1513	6.608	13.78	A₁	0.9691
1499	6.671	0.186	B₂	0.9691
1491	6.707	18.48	A₁	0.9691
1484	6.74	0.8964	A₁	0.9691
1483	6.743	16.19	B₂	0.9691
1471	6.799	10.46	A₁	0.9691
1470	6.801	0.4423	B₂	0.9691
1455	6.872	5.585	B₂	0.9691
1454	6.879	28.43	B₂	0.9691
1450	6.897	5.3	A₁	0.9691
1445	6.919	13.28	A₁	0.9691
1439	6.951	36.45	B₂	0.9691
1430	6.991	8.501	B₂	0.9691
1427	7.007	6.041	A₁	0.9691
1411	7.085	0.0086	B₂	0.9691
1411	7.089	0.4492	A₁	0.9691
1401	7.138	0.6518	B₂	0.9691
1399	7.146	10.64	A₁	0.9691
1395	7.171	0.023	B₂	0.9691
1392	7.182	29.51	A₁	0.9691
1389	7.197	10.15	B₂	0.9691
1387	7.212	0.4787	A₁	0.9691
1385	7.221	58.65	A₁	0.9691
1372	7.287	0.5664	B₂	0.9691
1371	7.294	2.13	A₁	0.9691
1370	7.299	4.485	A₁	0.9691
1363	7.335	18.63	B₂	0.9691
1355	7.38	0.4622	A₁	0.9691
1348	7.417	16.67	B₂	0.9691
1343	7.447	49.62	A₁	0.9691
1338	7.472	142.9	B₂	0.9691
1334	7.494	19.51	A₁	0.9691
1324	7.551	0.7127	B₂	0.9691
1323	7.557	118.2	B₂	0.9691
1321	7.569	8.434	A₁	0.9691
1316	7.601	13.6	A₁	0.9691
1311	7.628	43.25	A₁	0.9691
1304	7.67	27.15	B₂	0.9691
1290	7.753	69.44	A₁	0.9691
1287	7.769	9.381	B₂	0.9691
1282	7.799	132.5	A₁	0.9691
1270	7.875	40.82	B₂	0.9691
1269	7.88	524.7	A₁	0.9691
1262	7.924	1.686	A₁	0.9691
1259	7.943	0.646	B₂	0.9691
1248	8.013	145.2	A₁	0.9691
1244	8.036	46.94	B₂	0.9691
1241	8.056	42.05	A₁	0.9691
1216	8.221	43.99	B₂	0.9691
1210	8.264	4.121	A₁	0.9691
1199	8.339	7.861	B₂	0.9691
1199	8.341	2.717	A₁	0.9691
1184	8.445	2.135	B₂	0.9691
1182	8.462	38.8	A₁	0.9691
1166	8.575	46.01	B₂	0.9691
1166	8.578	0.5058	A₁	0.9691
1158	8.633	1.016	A₁	0.9691
1155	8.661	33.16	B₂	0.9691
1150	8.696	0.9942	A₁	0.9691
1147	8.719	65.88	B₂	0.9691
1134	8.822	0.3458	B₂	0.9691
1133	8.822	8.226	A₁	0.9691
1122	8.91	4.214	A₁	0.9691
1100	9.09	2.547	A₁	0.9691
1096	9.125	2.23	B₂	0.9691
1087	9.203	1.972	B₂	0.9691
1080	9.256	32.08	A₁	0.9691
1070	9.349	0.1899	B₂	0.9794
1066	9.381	8.375	A₁	0.9794
1036	9.65	2.171	B₂	0.9794
1022	9.785	4.539	A₁	0.9794
992.7	10.07	7.091	B₂	0.9794
987	10.13	0.2135	B₂	0.9794
964	10.37	9.088	A₁	0.9794
939.4	10.65	5.636	A₁	0.9794
935.9	10.69	3.821	B₂	0.9794
934.3	10.7	0	A₂	0.9794
924.7	10.81	0.0507	B₁	0.9794
924.5	10.82	0	A₂	0.9794
919.6	10.87	0.0988	B₁	0.9794
912.7	10.96	0	A₂	0.9794
901.8	11.09	0.7402	B₂	0.9794
896.8	11.15	0.7582	B₁	0.9794
893.4	11.19	0	A₂	0.9794
861.2	11.61	89.61	B₁	0.9794
861.1	11.61	0.0857	B₂	0.9794
850.3	11.76	0	A₂	0.9794
845.8	11.82	1.55	A₁	0.9794
843.5	11.86	1.718	B₂	0.9794
836.9	11.95	31.32	B₁	0.9794
831.8	12.02	0	A₂	0.9794
828.2	12.07	24.33	B₁	0.9794
827.8	12.08	3.306	A₁	0.9794
823.4	12.14	0.3648	A₁	0.9794
810.6	12.34	0	A₂	0.9794
805	12.42	4.019	A₁	0.9794
801.4	12.48	6.574	B₁	0.9794
793.5	12.6	0	A₂	0.9794
792.6	12.62	0.1675	B₂	0.9794
782.3	12.78	0.0319	B₁	0.9794
780.8	12.81	0	A₂	0.9794
767.3	13.03	2.053	B₁	0.9794
765.9	13.06	0	A₂	0.9794
761.9	13.12	0.0008	B₂	0.9794
760.4	13.15	70.7	B₁	0.9794
753.9	13.26	1.595	A₁	0.9794
743.2	13.46	0.9182	B₂	0.9794
742.4	13.47	0	A₂	0.9794
737.8	13.55	0	A₂	0.9794
737.7	13.56	0.247	B₁	0.9794
731.8	13.66	0	A₂	0.9794
730	13.7	2.261	B₁	0.9794
720	13.89	0.0071	B₂	0.9794
719.7	13.89	16.6	B₁	0.9794
716.5	13.96	2.054	A₁	0.9794
699.9	14.29	0	A₂	0.9794
699	14.31	1.949	B₁	0.9794
679.4	14.72	0	A₂	0.9794
676	14.79	0.2966	B₂	0.9794
655.3	15.26	0.1173	B₁	0.9794
649.9	15.39	3.542	A₁	0.9794
644	15.53	0.0942	B₂	0.9794
642.8	15.56	0	A₂	0.9794
637.5	15.69	3.649	B₂	0.9794
634.1	15.77	3.979	A₁	0.9794
630.6	15.86	0	A₂	0.9794
622.3	16.07	3.241	A₁	0.9794
607.5	16.46	0.5132	B₁	0.9794
607.4	16.46	0.5643	A₁	0.9794
602.8	16.59	0	A₂	0.9794
600.6	16.65	0	A₂	0.9794
600.6	16.65	0.136	B₂	0.9794
595.9	16.78	0.5423	B₁	0.9794
591.4	16.91	3.331	B₂	0.9794
585.6	17.08	0.0614	B₁	0.9794
583.8	17.13	0	A₂	0.9794
578.9	17.27	3.69	B₁	0.9794
575.2	17.39	0	A₂	0.9794
564.7	17.71	1.961	B₁	0.9794
561	17.83	1.138	A₁	0.9794
560	17.86	0.0002	B₂	0.9794
557.8	17.93	0	A₂	0.9794
555.1	18.01	2.861	A₁	0.9794
551.1	18.15	0.7392	B₁	0.9794
545	18.35	0.789	B₂	0.9794
537.4	18.61	0	A₂	0.9794
524.6	19.06	0.0784	B₂	0.9794
523.9	19.09	0.0055	B₁	0.9794
507.6	19.7	1.183	B₁	0.9794
506.8	19.73	12.38	A₁	0.9794
492.3	20.31	1.993	B₂	0.9794
488.9	20.45	4.23	B₂	0.9794
483.7	20.67	0	A₂	0.9794
481.1	20.78	0.6382	A₁	0.9794
473.8	21.1	1.736	A₁	0.9794
470.9	21.23	0.0613	B₂	0.9794
450.1	22.22	0	A₂	0.9794
429.2	23.3	0.102	B₁	0.9794
414.9	24.1	0.1107	B₂	0.9794
402.4	24.85	0	A₂	0.9794
400	25	0.5821	B₁	0.9794
396.5	25.22	0	A₂	0.9794
385.3	25.96	0	A₂	0.9794
381.9	26.19	0.054	A₁	0.9794
381.1	26.24	0	A₂	0.9794
374.1	26.73	0.0428	B₁	0.9794
360.9	27.71	0	A₂	0.9794
352.1	28.4	6.891	B₂	0.9794
346.2	28.89	0.1504	A₁	0.9794
337.7	29.61	3.545	B₂	0.9794
329.9	30.31	0.0618	B₁	0.9794
321.8	31.08	0.2243	A₁	0.9794
320.2	31.23	0	A₂	0.9794
311.9	32.06	0.1123	B₁	0.9794
302.9	33.01	0.9433	A₁	0.9794
283.3	35.3	0.0593	B₁	0.9794
277.9	35.99	0	A₂	0.9794
269.2	37.15	3.337	A₁	0.9794
250	40	0.2459	B₁	0.9794
233.1	42.9	0.1544	A₁	0.9794
232.3	43.04	1.314	B₂	0.9794
227.9	43.88	0	A₂	0.9794
222.1	45.02	1.59	B₁	0.9794
214.7	46.58	14.39	B₂	0.9794
205.8	48.59	1.63	B₁	0.9794
192	52.09	0	A₂	0.9794
142.3	70.28	0	A₂	0.9794
138.4	72.27	0.0009	B₁	0.9794
121.6	82.21	0	A₂	0.9794
119.9	83.39	0.0202	B₁	0.9794
108.6	92.08	0.0168	B₁	0.9794
107.2	93.28	0	A₂	0.9794
63.04	158.6	0.1223	B₁	0.9794
56.83	176	0.3932	B₁	0.9794
42.58	234.8	0	A₂	0.9794
23.78	420.6	0.0137	B₁	0.9794
16.18	618.1	0	A₂	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