NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.234	66.91	A₁	0.9597
3090	3.236	36.94	B₂	0.9597
3065	3.262	0.0454	A₁	0.9597
3062	3.265	8.802	B₂	0.9597
3057	3.271	120.7	A₁	0.9597
3051	3.278	113.2	A₁	0.9597
3050	3.278	356.9	B₂	0.9597
3050	3.279	99.33	A₁	0.9597
3049	3.279	6.857	B₂	0.9597
3049	3.28	17.2	A₁	0.9597
3042	3.287	5.377	B₂	0.9597
3035	3.295	1.444	A₁	0.9597
3035	3.295	19.48	B₂	0.9597
3032	3.298	13.18	B₂	0.9597
3031	3.3	86.13	A₁	0.9597
3029	3.301	1.287	B₂	0.9597
3029	3.301	8.983	A₁	0.9597
3029	3.302	2.217	B₂	0.9597
3027	3.303	4.842	A₁	0.9597
3027	3.304	0.9128	B₂	0.9597
1618	6.18	4.776	A₁	0.9691
1608	6.219	8.89	B₂	0.9691
1605	6.231	12.61	A₁	0.9691
1598	6.256	32.82	B₂	0.9691
1596	6.265	39.44	B₂	0.9691
1594	6.274	54.92	A₁	0.9691
1587	6.303	326.4	B₂	0.9691
1581	6.326	194.7	A₁	0.9691
1571	6.366	9.052	A₁	0.9691
1571	6.366	1.231	B₂	0.9691
1565	6.389	0.9731	B₂	0.9691
1562	6.403	6.17	A₁	0.9691
1550	6.452	3.384	A₁	0.9691
1541	6.491	0.5343	B₂	0.9691
1512	6.613	1.258	A₁	0.9691
1502	6.659	13.06	B₂	0.9691
1500	6.667	0.2275	A₁	0.9691
1490	6.712	0.8474	B₂	0.9691
1488	6.721	77.31	A₁	0.9691
1486	6.731	37.29	B₂	0.9691
1474	6.784	11.82	A₁	0.9691
1469	6.81	7.523	B₂	0.9691
1466	6.821	16.62	A₁	0.9691
1457	6.864	0.0193	B₂	0.9691
1452	6.888	1.428	B₂	0.9691
1450	6.899	42.37	A₁	0.9691
1444	6.927	0.7918	A₁	0.9691
1430	6.994	34.8	B₂	0.9691
1429	6.997	71.74	B₂	0.9691
1428	7.001	5.789	A₁	0.9691
1417	7.058	18.69	B₂	0.9691
1410	7.095	33.17	A₁	0.9691
1405	7.117	2.934	B₂	0.9691
1396	7.163	1.05	A₁	0.9691
1393	7.181	8.11	B₂	0.9691
1388	7.207	16.65	A₁	0.9691
1387	7.211	2.693	B₂	0.9691
1384	7.223	2.095	A₁	0.9691
1379	7.253	55.85	A₁	0.9691
1378	7.256	13.98	B₂	0.9691
1375	7.271	63.19	A₁	0.9691
1373	7.284	1.908	B₂	0.9691
1365	7.327	11.84	B₂	0.9691
1364	7.33	1.025	A₁	0.9691
1349	7.414	15	A₁	0.9691
1342	7.452	0.0009	A₁	0.9691
1340	7.46	255.4	B₂	0.9691
1332	7.508	66.12	A₁	0.9691
1330	7.52	32.18	B₂	0.9691
1311	7.627	282.9	A₁	0.9691
1307	7.649	5.455	B₂	0.9691
1302	7.682	235.4	A₁	0.9691
1295	7.721	26.76	B₂	0.9691
1295	7.722	39.76	A₁	0.9691
1277	7.831	13.47	A₁	0.9691
1274	7.847	1.634	B₂	0.9691
1270	7.872	18.67	A₁	0.9691
1269	7.88	166.9	A₁	0.9691
1266	7.898	157.1	B₂	0.9691
1256	7.959	11.19	A₁	0.9691
1254	7.974	207.4	B₂	0.9691
1245	8.032	69.78	B₂	0.9691
1242	8.054	48.55	A₁	0.9691
1217	8.218	4.557	B₂	0.9691
1204	8.306	1.633	A₁	0.9691
1202	8.32	3.685	B₂	0.9691
1185	8.44	1.636	A₁	0.9691
1182	8.459	78.42	B₂	0.9691
1175	8.508	12.83	A₁	0.9691
1164	8.591	1.299	A₁	0.9691
1155	8.657	0.1879	B₂	0.9691
1154	8.665	17.78	A₁	0.9691
1147	8.721	152	B₂	0.9691
1145	8.732	0.6655	A₁	0.9691
1132	8.837	0.027	A₁	0.9691
1120	8.925	0.0842	B₂	0.9691
1111	9.001	0.3665	A₁	0.9691
1102	9.077	2.242	B₂	0.9691
1095	9.132	0.0862	A₁	0.9691
1080	9.258	0.1083	B₂	0.9691
1066	9.379	8.458	A₁	0.9794
1054	9.491	3.784	A₁	0.9794
1050	9.528	0.0125	B₂	0.9794
1018	9.824	3.144	A₁	0.9794
1003	9.975	73.78	B₂	0.9794
991.5	10.09	12.95	B₂	0.9794
987	10.13	0.0003	A₁	0.9794
986.7	10.13	0.1655	B₂	0.9794
973.8	10.27	80.03	B₂	0.9794
935.6	10.69	0	A₂	0.9794
933.9	10.71	0	A₂	0.9794
917.7	10.9	0	A₂	0.9794
917.5	10.9	0.5367	B₁	0.9794
915.4	10.92	0.0091	B₁	0.9794
915.1	10.93	0	A₂	0.9794
911.3	10.97	11.63	B₂	0.9794
908.2	11.01	5.327	A₁	0.9794
898.9	11.12	5.266	B₁	0.9794
860.6	11.62	81.97	B₁	0.9794
855.4	11.69	0.2656	B₂	0.9794
850.8	11.75	0.1796	B₂	0.9794
849.7	11.77	0	A₂	0.9794
847.7	11.8	0	A₂	0.9794
835.2	11.97	99.49	B₁	0.9794
831	12.03	0.006	A₁	0.9794
830.2	12.05	0	A₂	0.9794
829.5	12.06	0.8613	B₂	0.9794
826.6	12.1	0.0786	A₁	0.9794
821.1	12.18	0	A₂	0.9794
819.3	12.21	3.61	B₁	0.9794
818.2	12.22	3.995	A₁	0.9794
797.7	12.54	0.3338	B₁	0.9794
794	12.6	0	A₂	0.9794
789.4	12.67	1.283	A₁	0.9794
780.8	12.81	3.311	B₁	0.9794
778	12.85	0.0581	B₂	0.9794
766	13.06	0	A₂	0.9794
760.2	13.15	6.617	B₁	0.9794
747.8	13.37	0.0004	B₂	0.9794
746.2	13.4	33.33	B₁	0.9794
745.1	13.42	0	A₂	0.9794
743.6	13.45	0	A₂	0.9794
739.7	13.52	0.1171	B₁	0.9794
735.5	13.6	0.0903	B₁	0.9794
733.5	13.63	0	A₂	0.9794
731.7	13.67	0.0443	A₁	0.9794
730.5	13.69	0	A₂	0.9794
721.4	13.86	0.0076	B₂	0.9794
707.9	14.13	2.553	B₁	0.9794
692.9	14.43	0	A₂	0.9794
685.5	14.59	2.018	B₂	0.9794
680.4	14.7	2.83	B₁	0.9794
670.7	14.91	0	A₂	0.9794
650.9	15.36	10.49	B₂	0.9794
648.1	15.43	0.3982	A₁	0.9794
646.3	15.47	6.832	A₁	0.9794
644.5	15.52	0.6897	B₂	0.9794
636.6	15.71	0.8473	A₁	0.9794
629.2	15.89	5.581	B₁	0.9794
622.9	16.05	0	A₂	0.9794
619.3	16.15	1.306	A₁	0.9794
607.8	16.45	8.492	B₂	0.9794
606.3	16.49	0.0072	A₁	0.9794
601.4	16.63	0	A₂	0.9794
600.8	16.65	1.122	B₁	0.9794
597.9	16.72	0	A₂	0.9794
594.5	16.82	0.0203	B₁	0.9794
592.4	16.88	0	A₂	0.9794
589	16.98	0.0084	B₁	0.9794
584.8	17.1	1.669	A₁	0.9794
570	17.54	0.3179	B₂	0.9794
566	17.67	6.19	B₁	0.9794
563.9	17.73	0	A₂	0.9794
563.1	17.76	1.439	B₂	0.9794
559.7	17.87	2.204	B₁	0.9794
559.2	17.88	0	A₂	0.9794
547	18.28	0.0398	B₂	0.9794
533.8	18.74	1.238	A₁	0.9794
533.1	18.76	0	A₂	0.9794
531	18.83	0.7585	B₁	0.9794
523.6	19.1	10.16	A₁	0.9794
509.6	19.62	1.041	B₂	0.9794
485.8	20.58	0.1213	B₂	0.9794
482.2	20.74	1.931	A₁	0.9794
476.4	20.99	3.309	B₂	0.9794
471.1	21.23	0	A₂	0.9794
463.8	21.56	2.039	B₁	0.9794
450	22.22	0	A₂	0.9794
432.8	23.11	1.639	B₂	0.9794
432.7	23.11	0.0009	B₁	0.9794
426.3	23.46	3.486	A₁	0.9794
414.5	24.13	0.0209	B₂	0.9794
412.5	24.24	0	A₂	0.9794
392.6	25.47	0	A₂	0.9794
386.1	25.9	0.003	B₁	0.9794
383.4	26.08	0	A₂	0.9794
371.6	26.91	0.0173	B₁	0.9794
370.5	26.99	0.0863	A₁	0.9794
367.6	27.2	6.845	B₂	0.9794
367.1	27.24	0	A₂	0.9794
358.6	27.88	0	A₂	0.9794
348.5	28.7	0.0398	B₁	0.9794
332.3	30.1	0.6879	A₁	0.9794
318.7	31.37	0	A₂	0.9794
299	33.45	0.0152	B₁	0.9794
298.4	33.51	1.32	A₁	0.9794
286.4	34.91	30.48	B₂	0.9794
279.4	35.79	0.0622	B₁	0.9794
263.7	37.93	4.9	A₁	0.9794
251.4	39.78	0.5301	B₁	0.9794
237.8	42.05	0	A₂	0.9794
236.6	42.27	1.433	B₂	0.9794
230.1	43.46	1.71	B₁	0.9794
224.2	44.61	0	A₂	0.9794
223.3	44.77	0.1729	A₁	0.9794
210	47.63	0.4083	B₁	0.9794
173.2	57.73	0.5441	B₁	0.9794
169.1	59.15	6.192	B₂	0.9794
153.8	65.04	0	A₂	0.9794
133.1	75.15	0.0119	B₁	0.9794
131.4	76.13	0	A₂	0.9794
105.3	94.95	0	A₂	0.9794
95.69	104.5	0.0034	B₁	0.9794
62.57	159.8	0	A₂	0.9794
58.16	171.9	0.3322	B₁	0.9794
51.21	195.3	0.1081	B₁	0.9794
36.27	275.7	0	A₂	0.9794
19.76	506.2	0.0564	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