NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	1.657	A₁	0.9597
3090	3.236	15.36	B₂	0.9597
3090	3.237	8.935	A₁	0.9597
3090	3.237	1.795	B₂	0.9597
3087	3.24	3.957	A₁	0.9597
3087	3.24	1.619	B₂	0.9597
3077	3.25	0.0099	A₁	0.9597
3077	3.25	0.007	B₂	0.9597
3077	3.25	0.0079	A₁	0.9597
3076	3.251	0.2156	B₂	0.9597
3074	3.253	1.813	A₁	0.9597
3074	3.253	0.0006	B₂	0.9597
3072	3.255	1.423	A₁	0.9597
3072	3.255	3.692	B₂	0.9597
3072	3.256	1.242	A₁	0.9597
3071	3.256	0.2376	A₁	0.9597
3071	3.256	1.386	B₂	0.9597
2917	3.428	0.2164	B₁	0.9597
2895	3.454	9.646	A₁	0.9597
1607	6.223	14.81	A₁	0.9691
1596	6.266	10.15	A₁	0.9691
1591	6.285	790.5	B₂	0.9691
1590	6.288	574.7	A₁	0.9691
1586	6.307	0	B₂	0.9691
1581	6.325	1.404	A₁	0.9691
1572	6.36	45.83	A₁	0.9691
1571	6.365	10.25	B₂	0.9691
1559	6.414	410.5	B₂	0.9691
1557	6.421	2.651	A₁	0.9691
1554	6.433	0.5695	B₂	0.9691
1549	6.457	2.505	A₁	0.9691
1544	6.478	38.48	B₂	0.9691
1530	6.537	159.1	B₂	0.9691
1513	6.608	23.06	A₁	0.9691
1508	6.63	238.5	B₂	0.9691
1503	6.652	11.69	A₁	0.9691
1496	6.686	200	B₂	0.9691
1482	6.749	4.174	A₁	0.9691
1481	6.754	201.7	B₂	0.9691
1465	6.826	14.39	A₁	0.9691
1463	6.836	0.7844	A₁	0.9691
1457	6.862	10.68	A₁	0.9691
1457	6.865	0.1208	B₂	0.9691
1446	6.916	336.1	B₂	0.9691
1441	6.941	78.41	B₂	0.9691
1440	6.945	7.278	A₁	0.9691
1427	7.01	53.02	B₂	0.9691
1426	7.012	0.6779	A₁	0.9691
1415	7.069	6.526	B₂	0.9691
1413	7.077	18.3	B₂	0.9691
1404	7.124	58.8	A₁	0.9691
1401	7.138	53.28	A₁	0.9691
1400	7.145	37.86	B₂	0.9691
1395	7.166	0.5053	A₁	0.9691
1390	7.194	10.68	B₂	0.9691
1386	7.213	40.84	B₂	0.9691
1386	7.217	20.29	B₂	0.9691
1383	7.228	0.0026	A₁	0.9691
1380	7.245	44.23	A₁	0.9691
1374	7.279	14.35	A₁	0.9691
1371	7.296	0.1775	B₂	0.9691
1359	7.359	13.09	A₁	0.9691
1358	7.363	181.3	A₁	0.9691
1357	7.369	322.2	B₂	0.9691
1347	7.423	152.3	B₂	0.9691
1338	7.472	106.1	A₁	0.9691
1337	7.479	337.8	B₂	0.9691
1312	7.624	2.533	A₁	0.9691
1310	7.636	10.38	B₂	0.9691
1302	7.681	3.04	A₁	0.9691
1296	7.718	15.05	B₂	0.9691
1279	7.818	99.19	A₁	0.9691
1276	7.834	18.36	B₂	0.9691
1271	7.87	0.472	A₁	0.9691
1268	7.884	0.0008	A₁	0.9691
1263	7.916	424.3	B₂	0.9691
1261	7.932	183.2	B₂	0.9691
1237	8.082	2.425	B₂	0.9691
1227	8.151	2.736	A₁	0.9691
1213	8.244	2.062	A₁	0.9691
1198	8.346	7.455	B₂	0.9691
1193	8.38	0	A₂	0.9691
1189	8.409	33.6	A₁	0.9691
1185	8.44	88.84	A₁	0.9691
1184	8.448	44.59	B₂	0.9691
1178	8.492	0.2117	A₁	0.9691
1173	8.526	15.51	B₂	0.9691
1168	8.559	76.85	B₂	0.9691
1161	8.613	31.65	A₁	0.9691
1155	8.661	30.58	B₂	0.9691
1154	8.667	5.312	A₁	0.9691
1147	8.718	494.9	B₂	0.9691
1117	8.952	1.584	A₁	0.9691
1110	9.006	4.508	B₂	0.9691
1099	9.102	15.83	A₁	0.9691
1096	9.123	5.809	B₂	0.9691
1080	9.258	0.969	B₂	0.9691
1031	9.698	0.0208	A₁	0.9794
1024	9.765	0.1152	B₂	0.9794
994.5	10.06	20.47	B₂	0.9794
993.5	10.07	19.09	A₁	0.9794
986.6	10.14	3.147	A₁	0.9794
983.8	10.16	0.0826	B₁	0.9794
982.2	10.18	0	A₂	0.9794
981.4	10.19	0.0508	B₁	0.9794
978.5	10.22	0	A₂	0.9794
977.3	10.23	0.3986	B₁	0.9794
975.9	10.25	0	A₂	0.9794
971.6	10.29	9.658	B₂	0.9794
966.4	10.35	0.0865	A₁	0.9794
929.2	10.76	102.2	B₁	0.9794
920.5	10.86	0	A₂	0.9794
920.2	10.87	56.8	B₁	0.9794
909.4	11	2.832	B₁	0.9794
906.4	11.03	0	A₂	0.9794
899.7	11.12	0.5218	B₁	0.9794
875.6	11.42	0.7783	A₁	0.9794
848.5	11.79	0.5984	B₂	0.9794
838.5	11.93	0	A₂	0.9794
831	12.03	2.154	A₁	0.9794
829.8	12.05	9.946	B₂	0.9794
828.3	12.07	0.5675	B₁	0.9794
828.1	12.08	0	A₂	0.9794
825.9	12.11	3.048	B₂	0.9794
819.7	12.2	1.688	A₁	0.9794
813.2	12.3	9.849	B₁	0.9794
811.4	12.32	0.1623	B₂	0.9794
809	12.36	0	A₂	0.9794
809	12.36	0.5216	A₁	0.9794
799.2	12.51	46.76	B₁	0.9794
749.2	13.35	0.367	A₁	0.9794
747.8	13.37	1.207	B₂	0.9794
741.6	13.48	0.0167	B₂	0.9794
740.8	13.5	0	A₂	0.9794
733.3	13.64	0.0017	B₁	0.9794
732.6	13.65	0	A₂	0.9794
730.5	13.69	0.2342	B₁	0.9794
727.2	13.75	0	A₂	0.9794
717.7	13.93	6.884	B₁	0.9794
702.7	14.23	2.169	A₁	0.9794
697.3	14.34	3.679	B₁	0.9794
679.7	14.71	1.079	B₁	0.9794
678.3	14.74	0	A₂	0.9794
648.1	15.43	0.9979	B₂	0.9794
646.2	15.48	0.1576	A₁	0.9794
643	15.55	1.654	B₂	0.9794
639.5	15.64	0.3852	A₁	0.9794
626.7	15.96	0.0759	B₁	0.9794
621.2	16.1	0.0324	A₁	0.9794
620.5	16.12	0	A₂	0.9794
613.7	16.3	0.0463	B₂	0.9794
610.9	16.37	6.813	A₁	0.9794
600.4	16.66	0.0192	B₁	0.9794
600	16.67	0	A₂	0.9794
593.1	16.86	0.1829	B₁	0.9794
589	16.98	0	A₂	0.9794
587.8	17.01	0	A₂	0.9794
587.4	17.03	1.982	B₂	0.9794
584	17.12	4.993	A₁	0.9794
580.9	17.21	3.38	B₁	0.9794
564	17.73	0	A₂	0.9794
563.4	17.75	0.3265	B₂	0.9794
560	17.86	11.6	A₁	0.9794
557.6	17.93	12.75	B₁	0.9794
556.4	17.97	0	A₂	0.9794
531.2	18.83	4.332	B₁	0.9794
528.5	18.92	0.5663	B₂	0.9794
524.6	19.06	0.1516	B₂	0.9794
522.6	19.13	0.2574	B₁	0.9794
516.4	19.36	0	A₂	0.9794
491.9	20.33	1.098	B₂	0.9794
491.6	20.34	4.713	A₁	0.9794
483.8	20.67	0.0092	B₂	0.9794
476.6	20.98	0.0224	A₁	0.9794
460.6	21.71	0.0005	B₂	0.9794
456.4	21.91	0.1299	A₁	0.9794
445.2	22.46	0.0433	B₁	0.9794
437.6	22.85	0	A₂	0.9794
414.8	24.11	0.4517	B₁	0.9794
391.8	25.52	0	A₂	0.9794
385.7	25.93	0.0129	B₁	0.9794
384.2	26.03	0	A₂	0.9794
383.9	26.05	0.7651	A₁	0.9794
371.2	26.94	0.2432	B₁	0.9794
368.4	27.15	3.493	B₂	0.9794
367.1	27.24	0.3948	A₁	0.9794
364.4	27.44	0.0012	B₁	0.9794
354.9	28.17	0.0109	B₁	0.9794
348.5	28.69	0	A₂	0.9794
336.3	29.74	0.4803	B₂	0.9794
322.2	31.03	0.0026	A₁	0.9794
315.7	31.68	0.0869	B₁	0.9794
298.4	33.51	0	A₂	0.9794
285.5	35.02	0	A₂	0.9794
263.8	37.91	0.0001	B₂	0.9794
261.6	38.22	5.862	A₁	0.9794
256.5	38.98	7.827	B₁	0.9794
247.8	40.35	3.039	A₁	0.9794
244.2	40.95	3.975	B₂	0.9794
230.3	43.42	0.8165	B₁	0.9794
228.6	43.74	0	A₂	0.9794
223.9	44.67	1.942	B₁	0.9794
212.7	47.02	0	A₂	0.9794
177.3	56.4	1.022	B₁	0.9794
139.4	71.74	0	A₂	0.9794
131.4	76.1	0.0688	B₁	0.9794
127.3	78.59	0	A₂	0.9794
119.1	83.94	0.704	B₁	0.9794
80.97	123.5	1.571	B₁	0.9794
73.8	135.5	0	A₂	0.9794
55.71	179.5	6.399	B₁	0.9794
38.21	261.7	0	A₂	0.9794
36.02	277.6	0.0119	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