NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3096	3.23	0.3058	A₁	0.9597
3096	3.23	0.134	B₂	0.9597
3095	3.231	0.0143	A₁	0.9597
3095	3.231	2.541	B₂	0.9597
3091	3.235	2.079	A₁	0.9597
3091	3.235	0.8378	B₂	0.9597
3084	3.242	0.0247	A₁	0.9597
3084	3.242	0.6619	B₂	0.9597
3084	3.242	1.263	A₁	0.9597
3084	3.243	1.084	B₂	0.9597
3080	3.246	0.0687	A₁	0.9597
3080	3.246	1.073	B₂	0.9597
3080	3.247	0.0095	A₁	0.9597
3078	3.249	0.0396	A₁	0.9597
3078	3.249	2.815	B₂	0.9597
3075	3.253	0.9501	B₂	0.9597
3075	3.253	0.5588	A₁	0.9597
2915	3.43	3.373	B₁	0.9597
2894	3.456	34.37	A₁	0.9597
1600	6.248	127	A₁	0.9691
1593	6.279	304.9	A₁	0.9691
1589	6.292	729.9	B₂	0.9691
1589	6.292	358.1	A₁	0.9691
1580	6.328	1.146	A₁	0.9691
1578	6.337	72.73	B₂	0.9691
1575	6.35	576.7	B₂	0.9691
1564	6.394	195.7	A₁	0.9691
1556	6.426	112.8	B₂	0.9691
1551	6.446	6.988	B₂	0.9691
1549	6.458	0.189	A₁	0.9691
1538	6.503	2.735	B₂	0.9691
1537	6.506	1.171	A₁	0.9691
1525	6.557	78.53	B₂	0.9691
1514	6.606	55.03	A₁	0.9691
1509	6.627	204.2	B₂	0.9691
1508	6.633	0.3289	A₁	0.9691
1491	6.708	229.7	B₂	0.9691
1489	6.715	20.63	A₁	0.9691
1481	6.753	329.2	B₂	0.9691
1463	6.835	15.86	A₁	0.9691
1459	6.853	8.739	A₁	0.9691
1458	6.859	149	B₂	0.9691
1454	6.877	6.835	A₁	0.9691
1447	6.909	392.2	B₂	0.9691
1442	6.935	320.8	B₂	0.9691
1439	6.95	6.429	A₁	0.9691
1434	6.974	116.6	B₂	0.9691
1428	7.005	10.86	A₁	0.9691
1416	7.062	15.65	B₂	0.9691
1413	7.075	16.56	B₂	0.9691
1405	7.12	272.5	A₁	0.9691
1398	7.152	108.4	B₂	0.9691
1394	7.174	17.42	A₁	0.9691
1393	7.178	13.6	B₂	0.9691
1390	7.192	0.6458	A₁	0.9691
1385	7.221	24.73	B₂	0.9691
1382	7.235	111.7	A₁	0.9691
1378	7.255	8.17	A₁	0.9691
1378	7.256	42.47	B₂	0.9691
1376	7.268	27.08	B₂	0.9691
1375	7.27	0.6414	A₁	0.9691
1361	7.348	146.4	A₁	0.9691
1359	7.36	192.1	B₂	0.9691
1355	7.379	194.9	A₁	0.9691
1354	7.385	887.3	B₂	0.9691
1344	7.438	10.72	A₁	0.9691
1342	7.454	54.34	B₂	0.9691
1314	7.613	4.951	A₁	0.9691
1313	7.615	0.0518	B₂	0.9691
1303	7.676	6.835	A₁	0.9691
1292	7.737	46.8	B₂	0.9691
1278	7.824	72.53	A₁	0.9691
1274	7.851	9.171	A₁	0.9691
1273	7.854	12.81	B₂	0.9691
1263	7.916	38.18	B₂	0.9691
1259	7.942	0.0165	A₁	0.9691
1258	7.952	241.8	B₂	0.9691
1238	8.08	66.13	B₂	0.9691
1227	8.147	1.593	A₁	0.9691
1210	8.265	7.931	A₁	0.9691
1198	8.345	0	A₂	0.9691
1197	8.352	17.64	B₂	0.9691
1193	8.384	109.7	A₁	0.9691
1190	8.406	80.24	A₁	0.9691
1188	8.42	7.352	B₂	0.9691
1181	8.467	85.04	B₂	0.9691
1178	8.491	3.743	A₁	0.9691
1169	8.555	57.77	B₂	0.9691
1164	8.595	34.49	A₁	0.9691
1158	8.632	2.325	B₂	0.9691
1152	8.677	9.355	A₁	0.9691
1148	8.708	559.3	B₂	0.9691
1116	8.96	0.175	A₁	0.9691
1112	8.996	9.26	B₂	0.9691
1097	9.113	12.75	A₁	0.9691
1094	9.139	18.82	B₂	0.9691
1079	9.264	7.585	B₂	0.9691
1032	9.694	3.153	A₁	0.9794
1019	9.815	6.681	B₂	0.9794
996.8	10.03	0.5131	B₁	0.9794
995.9	10.04	64.39	B₂	0.9794
995.7	10.04	0	A₂	0.9794
994.1	10.06	0.0451	B₁	0.9794
992.2	10.08	61.3	A₁	0.9794
991.4	10.09	0	A₂	0.9794
987.7	10.12	0.1883	B₁	0.9794
986.7	10.13	0	A₂	0.9794
984.5	10.16	7.12	A₁	0.9794
966.7	10.34	5.76	B₂	0.9794
963.4	10.38	1.413	A₁	0.9794
946.6	10.56	115.7	B₁	0.9794
942.8	10.61	0	A₂	0.9794
932.4	10.72	37.45	B₁	0.9794
925	10.81	0	A₂	0.9794
918.1	10.89	5.64	B₁	0.9794
912.9	10.95	0.0258	B₁	0.9794
873.8	11.44	1.678	A₁	0.9794
846.8	11.81	2.02	B₂	0.9794
846.2	11.82	0	A₂	0.9794
836.1	11.96	0	A₂	0.9794
836	11.96	0.836	B₁	0.9794
829	12.06	3.849	A₁	0.9794
828.5	12.07	9.456	B₂	0.9794
825.6	12.11	8.752	B₂	0.9794
820.4	12.19	0	A₂	0.9794
819	12.21	18.98	B₁	0.9794
817.2	12.24	4.924	A₁	0.9794
809.8	12.35	0.7926	B₂	0.9794
806.3	12.4	0.0001	A₁	0.9794
806.2	12.4	45.47	B₁	0.9794
745.2	13.42	0.0288	A₁	0.9794
745.1	13.42	2.75	B₂	0.9794
739.5	13.52	0.4296	B₂	0.9794
736.1	13.59	0	A₂	0.9794
728.6	13.73	0.0046	B₁	0.9794
725.2	13.79	0	A₂	0.9794
721.7	13.86	0	A₂	0.9794
719.6	13.9	0.4432	B₁	0.9794
709.7	14.09	7.653	B₁	0.9794
700.2	14.28	2.785	A₁	0.9794
693.8	14.41	3.488	B₁	0.9794
676.1	14.79	0	A₂	0.9794
675.1	14.81	1.566	B₁	0.9794
647.9	15.44	0.8383	B₂	0.9794
645.2	15.5	3.008	A₁	0.9794
641.2	15.59	2.302	B₂	0.9794
637.7	15.68	0.099	A₁	0.9794
624.8	16.01	0.0026	B₁	0.9794
620.7	16.11	0.0681	A₁	0.9794
619.3	16.15	0	A₂	0.9794
610.7	16.38	0.4313	B₂	0.9794
610	16.39	9.143	A₁	0.9794
598.1	16.72	0	A₂	0.9794
596.6	16.76	0.0727	B₁	0.9794
589.5	16.96	0.4061	B₁	0.9794
588.8	16.98	0	A₂	0.9794
584.9	17.1	2.84	B₂	0.9794
583.8	17.13	6.969	A₁	0.9794
583.4	17.14	0	A₂	0.9794
580.6	17.22	3.126	B₁	0.9794
565	17.7	1.683	B₂	0.9794
560.2	17.85	0	A₂	0.9794
557.2	17.95	40.5	A₁	0.9794
552.1	18.11	0	A₂	0.9794
551.9	18.12	15.49	B₁	0.9794
528.4	18.93	5.098	B₁	0.9794
527.8	18.95	1.962	B₂	0.9794
523.6	19.1	2.083	B₂	0.9794
516.1	19.38	0	A₂	0.9794
511.1	19.56	0.3002	B₁	0.9794
490.6	20.38	1.456	B₂	0.9794
489.9	20.41	6.23	A₁	0.9794
482.2	20.74	0.0186	B₂	0.9794
474.8	21.06	2.025	A₁	0.9794
458.8	21.8	0.1548	B₂	0.9794
454.8	21.99	0.0855	A₁	0.9794
440.8	22.69	0.0283	B₁	0.9794
434.5	23.01	0	A₂	0.9794
415	24.1	0.5909	B₁	0.9794
394.6	25.34	0	A₂	0.9794
384.7	25.99	0	A₂	0.9794
383	26.11	2.598	A₁	0.9794
378.4	26.42	0.0262	B₁	0.9794
367.6	27.2	3.034	B₂	0.9794
366	27.33	0.3569	A₁	0.9794
360.4	27.74	0.084	B₁	0.9794
353.5	28.29	0.0126	B₁	0.9794
348	28.74	0.1602	B₁	0.9794
347.4	28.79	0	A₂	0.9794
334	29.94	0.5266	B₂	0.9794
321.9	31.06	0.0001	A₁	0.9794
310.7	32.19	0.0063	B₁	0.9794
293.7	34.04	0	A₂	0.9794
283.8	35.23	0	A₂	0.9794
262.7	38.07	0.2851	B₂	0.9794
261.8	38.19	6.173	A₁	0.9794
253.9	39.38	10.69	B₁	0.9794
248.3	40.27	2.895	A₁	0.9794
243.8	41.02	5.893	B₂	0.9794
229.1	43.64	0.9824	B₁	0.9794
227.1	44.03	0	A₂	0.9794
219.4	45.58	1.653	B₁	0.9794
212.5	47.05	0	A₂	0.9794
175.4	57.01	1.418	B₁	0.9794
138.1	72.43	0	A₂	0.9794
130.9	76.42	0.0404	B₁	0.9794
125.3	79.8	0	A₂	0.9794
118.2	84.62	0.6609	B₁	0.9794
80.78	123.8	1.815	B₁	0.9794
73.66	135.8	0	A₂	0.9794
55.24	181	10.36	B₁	0.9794
38.27	261.3	0	A₂	0.9794
36.93	270.8	0.0108	B₁	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