NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3071	3.256	0	A_G	0.9595
3071	3.257	319	B_U	0.9595
3070	3.257	168.9	B_U	0.9595
3070	3.257	0	A_G	0.9595
3069	3.259	0	A_G	0.9595
3069	3.259	29.61	B_U	0.9595
3054	3.274	0	A_G	0.9595
3054	3.275	70.88	B_U	0.9595
3051	3.277	0	A_G	0.9595
3051	3.277	0.6082	B_U	0.9595
3051	3.278	35.95	B_U	0.9595
3050	3.278	0	A_G	0.9595
3050	3.279	0	A_G	0.9595
3049	3.28	14.2	B_U	0.9595
3049	3.28	30.86	B_U	0.9595
3048	3.281	0	A_G	0.9595
3048	3.281	0	A_G	0.9595
3048	3.281	3.61	B_U	0.9595
3047	3.282	4.646	B_U	0.9595
3047	3.282	0	A_G	0.9595
1603	6.24	5.309	B_U	0.9523
1601	6.246	0	A_G	0.9523
1597	6.261	0	A_G	0.9523
1593	6.278	49.83	B_U	0.9523
1585	6.31	2.313	B_U	0.9523
1580	6.329	0	A_G	0.9523
1576	6.346	21.32	B_U	0.9523
1571	6.367	0	A_G	0.9523
1565	6.389	0	A_G	0.9523
1563	6.4	5.881	B_U	0.9523
1560	6.41	0	A_G	0.9523
1544	6.475	11.55	B_U	0.9523
1541	6.491	0	A_G	0.9523
1536	6.51	0.7544	B_U	0.9523
1529	6.541	0	A_G	0.9523
1524	6.562	3.256	B_U	0.9523
1501	6.661	0	A_G	0.9523
1489	6.715	5.88	B_U	0.9523
1488	6.721	0	A_G	0.9523
1484	6.737	0	A_G	0.9523
1478	6.764	22.51	B_U	0.9523
1471	6.798	0	A_G	0.9523
1469	6.808	4.393	B_U	0.9523
1458	6.858	0	A_G	0.9523
1454	6.88	0.4267	B_U	0.9523
1446	6.914	0.3048	B_U	0.9523
1440	6.943	3.905	B_U	0.9523
1436	6.962	2.558	B_U	0.9523
1435	6.97	0	A_G	0.9523
1422	7.03	0	A_G	0.9523
1421	7.035	0	A_G	0.9523
1417	7.058	0	A_G	0.9523
1410	7.092	12.29	B_U	0.9523
1408	7.104	0	A_G	0.9523
1406	7.114	8.841	B_U	0.9523
1402	7.133	0	A_G	0.9523
1398	7.155	17.18	B_U	0.9523
1393	7.18	4.206	B_U	0.9523
1383	7.229	2.619	B_U	0.9523
1380	7.244	2.374	B_U	0.9523
1379	7.254	0	A_G	0.9523
1378	7.256	0	A_G	0.9523
1369	7.302	0	A_G	0.9523
1367	7.317	2.274	B_U	0.9523
1363	7.337	0	A_G	0.9523
1360	7.354	0	A_G	0.9523
1359	7.359	2.613	B_U	0.9523
1356	7.375	0.375	B_U	0.9523
1353	7.393	0	A_G	0.9523
1347	7.422	27.48	B_U	0.9523
1344	7.442	3.894	B_U	0.9523
1343	7.445	0	A_G	0.9523
1335	7.492	0	A_G	0.9523
1323	7.56	9.895	B_U	0.9523
1322	7.567	0	A_G	0.9523
1315	7.607	1.212	B_U	0.9523
1303	7.677	0	A_G	0.9523
1299	7.699	0	A_G	0.9523
1292	7.743	2.353	B_U	0.9523
1286	7.776	0	A_G	0.9523
1276	7.837	8.642	B_U	0.9523
1270	7.874	0	A_G	0.9523
1259	7.941	4.528	B_U	0.9523
1246	8.025	12.21	B_U	0.9523
1241	8.061	0	A_G	0.9523
1233	8.11	0	A_G	0.9523
1222	8.185	0.3202	B_U	0.9523
1216	8.221	11.62	B_U	0.9523
1216	8.225	0	A_G	0.9523
1206	8.29	0	A_G	0.9523
1199	8.34	6.61	B_U	0.9523
1198	8.346	6.344	B_U	0.9523
1183	8.454	0	A_G	0.9523
1179	8.479	0	A_G	0.9523
1178	8.491	0	A_G	0.9523
1177	8.494	20.1	B_U	0.9523
1167	8.565	0.5155	B_U	0.9523
1161	8.616	0	A_G	0.9523
1159	8.625	0.7212	B_U	0.9523
1147	8.715	7.511	B_U	0.9523
1138	8.791	0	A_G	0.9523
1135	8.812	2.776	B_U	0.9523
1129	8.859	0	A_G	0.9523
1102	9.072	9.611	B_U	0.9523
1083	9.231	0	A_G	0.9523
1069	9.351	4.238	B_U	0.9523
1066	9.38	0	A_G	0.9523
1049	9.533	2.056	B_U	0.9563
1034	9.669	0	A_G	0.9563
1022	9.788	4.502	B_U	0.9563
1013	9.867	0	A_G	0.9563
991.3	10.09	1.128	B_U	0.9563
975.3	10.25	0	B_G	0.9563
975.2	10.25	0.0213	A_U	0.9563
972.7	10.28	0.108	A_U	0.9563
972.7	10.28	0	B_G	0.9563
956.7	10.45	0	B_G	0.9563
956.7	10.45	0.0324	A_U	0.9563
933.2	10.72	0	A_G	0.9563
917.5	10.9	0.708	B_U	0.9563
910.7	10.98	0	A_G	0.9563
908.2	11.01	0	B_G	0.9563
908	11.01	188.8	A_U	0.9563
898.9	11.13	0	A_G	0.9563
894.3	11.18	0	B_G	0.9563
891.8	11.21	2.854	B_U	0.9563
891.3	11.22	39.75	A_U	0.9563
881.2	11.35	8.512	A_U	0.9563
877.6	11.39	0	B_G	0.9563
863.6	11.58	0	A_G	0.9563
852.9	11.72	0	A_G	0.9563
851.9	11.74	4.016	B_U	0.9563
845.7	11.82	0	B_G	0.9563
841.3	11.89	26.25	A_U	0.9563
833	12	4.848	B_U	0.9563
829.2	12.06	17.29	A_U	0.9563
824.3	12.13	0	B_G	0.9563
808	12.38	0	A_G	0.9563
802.3	12.46	3.091	B_U	0.9563
796.1	12.56	0	B_G	0.9563
792.3	12.62	16.39	A_U	0.9563
783	12.77	0	B_G	0.9563
780.8	12.81	2.842	A_U	0.9563
779.4	12.83	5.233	A_U	0.9563
777.6	12.86	0	B_G	0.9563
769.6	12.99	0.5679	A_U	0.9563
767.8	13.02	0	B_G	0.9563
762.2	13.12	0	B_G	0.9563
759.5	13.17	1.993	B_U	0.9563
752.6	13.29	2.392	A_U	0.9563
751.8	13.3	0	A_G	0.9563
744	13.44	1.526	B_U	0.9563
742	13.48	0.8439	A_U	0.9563
731.4	13.67	2.708	B_U	0.9563
728.4	13.73	0	B_G	0.9563
723.3	13.83	0	B_G	0.9563
714	14.01	0	A_G	0.9563
713.7	14.01	0.2147	A_U	0.9563
710.5	14.07	0	B_G	0.9563
695.6	14.38	0	A_G	0.9563
686.6	14.56	0	B_G	0.9563
684.4	14.61	2.885	A_U	0.9563
677.5	14.76	0	A_G	0.9563
677.2	14.77	2.981	A_U	0.9563
675.3	14.81	0.1401	B_U	0.9563
663.1	15.08	0	A_G	0.9563
662.8	15.09	0.034	B_U	0.9563
636	15.72	0	B_G	0.9563
631.4	15.84	0.2056	B_U	0.9563
628.9	15.9	0	A_G	0.9563
620.1	16.13	15.47	A_U	0.9563
616.8	16.21	0.4066	B_U	0.9563
614.1	16.28	0	B_G	0.9563
611.9	16.34	1.811	A_U	0.9563
610.7	16.37	0	A_G	0.9563
597.8	16.73	0	B_G	0.9563
595.2	16.8	2.595	A_U	0.9563
587.7	17.02	0	A_G	0.9563
581.9	17.19	7.578	A_U	0.9563
580.9	17.21	2.022	B_U	0.9563
578.7	17.28	0	B_G	0.9563
570.6	17.52	0.1323	B_U	0.9563
565.6	17.68	1.155	A_U	0.9563
559.8	17.86	0	B_G	0.9563
551.5	18.13	0	B_G	0.9563
550.8	18.16	0.1801	B_U	0.9563
550.3	18.17	0	A_G	0.9563
544.6	18.36	0.0003	A_U	0.9563
538.3	18.58	0	A_G	0.9563
528.4	18.93	0.612	B_U	0.9563
528	18.94	0	B_G	0.9563
521.7	19.17	0	A_G	0.9563
499.5	20.02	0.0741	A_U	0.9563
497.7	20.09	0	A_G	0.9563
482.9	20.71	2.983	B_U	0.9563
476.2	21	0	B_G	0.9563
471.6	21.2	1.397	B_U	0.9563
460.2	21.73	0.3334	B_U	0.9563
459.5	21.76	0.0021	A_U	0.9563
444.3	22.51	0	A_G	0.9563
419.9	23.82	2.446	B_U	0.9563
414.1	24.15	0	B_G	0.9563
413.3	24.19	0	A_G	0.9563
404.4	24.73	0	B_G	0.9563
398.4	25.1	0	B_G	0.9563
394.2	25.37	1.582	A_U	0.9563
390	25.64	0.0363	A_U	0.9563
366.2	27.3	0	A_G	0.9563
357	28.01	0.8393	A_U	0.9563
349.4	28.62	1.672	B_U	0.9563
344.8	29	0	B_G	0.9563
343.9	29.08	0.0096	A_U	0.9563
327.6	30.53	0	A_G	0.9563
324.9	30.77	7.713	B_U	0.9563
321.8	31.08	3.223	A_U	0.9563
317.3	31.52	3.628	B_U	0.9563
315.7	31.67	2.749	A_U	0.9563
307.8	32.49	0	B_G	0.9563
306	32.68	0	A_G	0.9563
301.3	33.19	0	B_G	0.9563
266.3	37.56	0	B_G	0.9563
252.7	39.57	0.0614	A_U	0.9563
234.6	42.63	0	B_G	0.9563
232.9	42.94	0	A_U	0.9563
231.9	43.11	0	A_G	0.9563
214.2	46.69	0	A_G	0.9563
187.9	53.23	0	B_G	0.9563
187.3	53.4	0.071	A_U	0.9563
172.6	57.93	0	B_G	0.9563
168.8	59.23	2.395	A_U	0.9563
167.9	59.55	6.103	B_U	0.9563
160.3	62.36	0	B_G	0.9563
122.3	81.76	0.0862	A_U	0.9563
108.5	92.13	0.1894	A_U	0.9563
97.89	102.2	0	B_G	0.9563
71.24	140.4	0	B_G	0.9563
64.02	156.2	1.984	A_U	0.9563
61.95	161.4	0	B_G	0.9563
31.81	314.3	0.1035	A_U	0.9563
25.21	396.6	0.2432	A_U	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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