NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.222	15.99	A	0.9597
3104	3.222	162.3	A	0.9597
3102	3.224	203.7	B	0.9597
3102	3.224	4.831	A	0.9597
3097	3.229	12.02	B	0.9597
3095	3.231	7.829	A	0.9597
3095	3.231	2.376	B	0.9597
3092	3.234	25.77	A	0.9597
3083	3.244	3.749	B	0.9597
3082	3.245	2.035	B	0.9597
3080	3.246	0.1396	A	0.9597
3079	3.247	10.21	B	0.9597
3071	3.256	0.0125	A	0.9597
3069	3.259	8.51	B	0.9597
3068	3.259	0.5908	A	0.9597
3065	3.262	3.167	B	0.9597
3056	3.272	35.28	A	0.9597
3056	3.272	113.4	B	0.9597
3040	3.289	0.0473	B	0.9597
3040	3.289	10.69	A	0.9597
3040	3.29	194.3	A	0.9597
3039	3.291	36.02	B	0.9597
1613	6.2	29.48	B	0.9691
1608	6.218	1.974	A	0.9691
1598	6.256	220.7	B	0.9691
1597	6.262	1.146	A	0.9691
1587	6.302	13.39	B	0.9691
1585	6.307	127.9	B	0.9691
1585	6.31	24.65	A	0.9691
1572	6.361	173.3	B	0.9691
1570	6.369	0.0449	A	0.9691
1552	6.445	44.01	B	0.9691
1551	6.449	1211	A	0.9691
1549	6.457	8.604	A	0.9691
1538	6.502	0.0099	B	0.9691
1532	6.527	63.36	A	0.9691
1527	6.549	56.17	A	0.9691
1522	6.568	216.3	A	0.9691
1518	6.585	21.93	B	0.9691
1493	6.698	2.984	A	0.9691
1492	6.704	77.5	B	0.9691
1482	6.746	31.17	B	0.9691
1476	6.777	25.68	A	0.9691
1475	6.781	314.6	B	0.9691
1458	6.857	116.3	B	0.9691
1454	6.877	158.2	B	0.9691
1453	6.88	17.5	A	0.9691
1439	6.947	5.801	A	0.9691
1437	6.96	10.49	B	0.9691
1434	6.976	42.9	A	0.9691
1419	7.046	7.508	B	0.9691
1402	7.133	2.652	A	0.9691
1401	7.137	7.042	B	0.9691
1396	7.163	14.22	A	0.9691
1384	7.224	0.6656	B	0.9691
1380	7.245	19	A	0.9691
1373	7.283	4.505	B	0.9691
1362	7.34	3.624	A	0.9691
1353	7.389	0.0343	A	0.9691
1352	7.395	12.32	B	0.9691
1348	7.417	187.4	A	0.9691
1343	7.449	106.3	B	0.9691
1334	7.497	36.45	A	0.9691
1332	7.509	18.02	A	0.9691
1332	7.51	173.7	B	0.9691
1326	7.543	16.94	B	0.9691
1324	7.551	12.04	A	0.9691
1317	7.594	210.2	B	0.9691
1313	7.615	1.573	A	0.9691
1309	7.638	41.97	B	0.9691
1306	7.655	268.9	A	0.9691
1291	7.749	194.5	B	0.9691
1280	7.81	400	A	0.9691
1276	7.838	0.009	A	0.9691
1268	7.888	78.23	A	0.9691
1251	7.993	2.957	B	0.9691
1249	8.008	69.14	B	0.9691
1244	8.037	7.54	A	0.9691
1240	8.068	1125	A	0.9691
1234	8.106	50.5	B	0.9691
1233	8.111	50.19	A	0.9691
1225	8.163	46.39	A	0.9691
1219	8.205	0.4188	B	0.9691
1205	8.302	323.5	A	0.9691
1193	8.385	6.441	B	0.9691
1182	8.461	44.29	A	0.9691
1179	8.479	306.6	B	0.9691
1164	8.589	36.92	B	0.9691
1163	8.595	0.8469	A	0.9691
1156	8.65	18.76	B	0.9691
1152	8.681	49.03	A	0.9691
1149	8.703	70.41	B	0.9691
1135	8.809	17.54	A	0.9691
1130	8.853	13.97	A	0.9691
1118	8.948	13.21	B	0.9691
1100	9.093	1.457	B	0.9691
1091	9.167	10.26	B	0.9691
1086	9.209	108.3	A	0.9691
1082	9.239	2.1	B	0.9794
1079	9.264	6.771	A	0.9794
1065	9.391	9.228	B	0.9794
1056	9.469	11.66	A	0.9794
1048	9.544	76.22	A	0.9794
1046	9.557	120.7	B	0.9794
998	10.02	0.1848	B	0.9794
993	10.07	33.98	A	0.9794
985.4	10.15	1.075	B	0.9794
947.5	10.55	0.3724	A	0.9794
931.6	10.73	0.0113	B	0.9794
930.9	10.74	0	A	0.9794
925.4	10.81	2.642	A	0.9794
914.2	10.94	0.3767	B	0.9794
905.8	11.04	0.8763	A	0.9794
904.2	11.06	0.4471	B	0.9794
898.4	11.13	0.4821	A	0.9794
896.3	11.16	50.12	B	0.9794
887.6	11.27	0.3178	B	0.9794
870.6	11.49	0.903	A	0.9794
868.7	11.51	0.1824	B	0.9794
868	11.52	3.676	B	0.9794
855.2	11.69	0.0653	A	0.9794
840.3	11.9	10.09	A	0.9794
835.5	11.97	29.56	B	0.9794
829.8	12.05	75.56	A	0.9794
828.8	12.07	0.0486	B	0.9794
827.3	12.09	0.0867	A	0.9794
816.2	12.25	0.0157	B	0.9794
801.1	12.48	0.1011	A	0.9794
799.2	12.51	1.919	B	0.9794
782.6	12.78	1.072	B	0.9794
781.9	12.79	4.675	A	0.9794
777.4	12.86	0.0372	A	0.9794
770.7	12.97	37.61	B	0.9794
767.6	13.03	4.271	B	0.9794
766.6	13.05	0.0001	A	0.9794
762.9	13.11	1.481	A	0.9794
759.6	13.17	80.62	B	0.9794
744.4	13.43	2.2	A	0.9794
742.8	13.46	0.0139	A	0.9794
742.8	13.46	104.6	B	0.9794
740.3	13.51	0.0553	A	0.9794
729.1	13.72	0.0129	B	0.9794
719.8	13.89	14.49	B	0.9794
716.6	13.95	0.2527	A	0.9794
715.3	13.98	0.3485	B	0.9794
709.5	14.09	2.956	B	0.9794
703.2	14.22	0.0039	A	0.9794
701	14.27	1.617	A	0.9794
698.7	14.31	0.8351	B	0.9794
696.4	14.36	36.94	A	0.9794
671.8	14.89	0.2941	B	0.9794
665.3	15.03	0.0001	A	0.9794
661	15.13	0.6142	A	0.9794
649.5	15.4	0.1616	B	0.9794
646	15.48	0.0433	B	0.9794
641.9	15.58	0.5986	A	0.9794
634.3	15.77	13.18	A	0.9794
621	16.1	0.3751	B	0.9794
618	16.18	0.0993	A	0.9794
609.4	16.41	0.1053	A	0.9794
606.6	16.48	6.123	B	0.9794
605.7	16.51	5.241	B	0.9794
604.5	16.54	0.562	A	0.9794
603.8	16.56	8.646	B	0.9794
600.3	16.66	0.0248	A	0.9794
597.6	16.73	0.1283	B	0.9794
572.6	17.47	0.0046	A	0.9794
572.2	17.48	0.7264	B	0.9794
566.6	17.65	0.0199	A	0.9794
566.3	17.66	6.411	B	0.9794
548.3	18.24	0.7455	B	0.9794
545.9	18.32	35.92	A	0.9794
542.3	18.44	0.2345	B	0.9794
537	18.62	2.066	A	0.9794
535	18.69	0.0304	B	0.9794
529.4	18.89	0.0505	B	0.9794
513.8	19.46	0.0016	A	0.9794
496.8	20.13	0	A	0.9794
490.8	20.37	1.612	A	0.9794
490.2	20.4	0.0001	B	0.9794
477.4	20.95	0	A	0.9794
470.4	21.26	1.192	B	0.9794
463.7	21.57	2.641	B	0.9794
463.2	21.59	0.0143	A	0.9794
453.7	22.04	0.0503	A	0.9794
446.4	22.4	5.608	B	0.9794
436.3	22.92	30.86	B	0.9794
399.7	25.02	0.0131	B	0.9794
389.1	25.7	0.0109	B	0.9794
385.6	25.93	0.5941	A	0.9794
383.9	26.05	0.0456	B	0.9794
382.1	26.17	2.983	A	0.9794
360.5	27.74	0.0294	A	0.9794
347.4	28.79	0.8185	A	0.9794
335.7	29.79	0.0345	A	0.9794
317	31.54	1.595	B	0.9794
314.7	31.78	0.0919	A	0.9794
296.9	33.68	2.523	B	0.9794
295.2	33.88	0.0237	A	0.9794
293.8	34.04	12.9	B	0.9794
282.4	35.41	0.7908	A	0.9794
275.8	36.26	0.7762	B	0.9794
267.1	37.44	0.0358	A	0.9794
257.1	38.89	1.091	B	0.9794
230.4	43.4	1.41	A	0.9794
221.9	45.06	4.881	B	0.9794
198.7	50.33	0.0184	A	0.9794
194.2	51.48	3.142	B	0.9794
170	58.81	0.23	B	0.9794
140.3	71.28	0.4974	A	0.9794
138.1	72.42	0.375	B	0.9794
136.2	73.44	0.0149	A	0.9794
116.8	85.65	0.0019	A	0.9794
105.9	94.39	0.0128	B	0.9794
79.86	125.2	0.5898	B	0.9794
72.9	137.2	0.0016	A	0.9794
71.15	140.5	0.0556	B	0.9794
33.74	296.4	0.0023	A	0.9794
27.98	357.3	0.0005	A	0.9794
24.67	405.4	0.0176	B	0.9794
15.31	653.3	0.0031	B	0.9794
12.45	803.1	0	A	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