NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3434	2.912	155.8	A₁	0.9597
3080	3.246	17.74	A₁	0.9597
3080	3.246	9.912	B₂	0.9597
3079	3.248	17.25	A₁	0.9597
3079	3.248	68.66	B₂	0.9597
3078	3.249	32.93	A₁	0.9597
3078	3.249	3.813	B₂	0.9597
3065	3.263	1.323	A₁	0.9597
3064	3.263	0.2049	B₂	0.9597
3064	3.264	2.979	A₁	0.9597
3064	3.264	0.7132	B₂	0.9597
3063	3.265	5.253	A₁	0.9597
3063	3.265	6.005	B₂	0.9597
3061	3.266	0.1221	A₁	0.9597
3061	3.267	10.54	B₂	0.9597
3060	3.268	7.426	A₁	0.9597
3060	3.268	6.134	B₂	0.9597
3059	3.27	4.031	A₁	0.9597
1623	6.163	25.51	A₁	0.9691
1617	6.183	119.5	B₂	0.9691
1612	6.205	27.77	A₁	0.9691
1609	6.215	70.16	B₂	0.9691
1604	6.235	20.7	B₂	0.9691
1598	6.26	0.0664	B₂	0.9691
1595	6.271	78.11	A₁	0.9691
1594	6.272	11.31	A₁	0.9691
1591	6.283	158.6	A₁	0.9691
1577	6.342	1.014	B₂	0.9691
1574	6.355	7.659	A₁	0.9691
1566	6.386	49.04	A₁	0.9691
1563	6.398	1.152	B₂	0.9691
1552	6.441	2.908	B₂	0.9691
1518	6.59	1.352	B₂	0.9691
1518	6.59	12.27	A₁	0.9691
1510	6.621	54.92	B₂	0.9691
1497	6.682	0.0155	A₁	0.9691
1487	6.723	4.456	B₂	0.9691
1486	6.728	6.059	A₁	0.9691
1472	6.791	5.763	A₁	0.9691
1470	6.8	1.07	B₂	0.9691
1468	6.81	0.246	A₁	0.9691
1462	6.842	4.31	A₁	0.9691
1459	6.855	0.3561	B₂	0.9691
1453	6.88	0.0044	B₂	0.9691
1451	6.891	0.491	A₁	0.9691
1439	6.949	2.074	B₂	0.9691
1424	7.022	0.4048	A₁	0.9691
1422	7.034	0.2681	B₂	0.9691
1414	7.074	2.398	A₁	0.9691
1413	7.078	0.1554	B₂	0.9691
1409	7.097	3.045	B₂	0.9691
1406	7.111	0.0016	A₁	0.9691
1400	7.14	6.773	A₁	0.9691
1399	7.148	5.673	B₂	0.9691
1396	7.162	0.031	B₂	0.9691
1396	7.164	9.955	A₁	0.9691
1392	7.182	0.6866	B₂	0.9691
1388	7.204	11.12	B₂	0.9691
1381	7.239	2.724	B₂	0.9691
1379	7.253	9.298	A₁	0.9691
1363	7.337	17.56	A₁	0.9691
1362	7.34	1.288	B₂	0.9691
1359	7.36	10.74	B₂	0.9691
1351	7.401	11.77	A₁	0.9691
1338	7.476	129.3	A₁	0.9691
1314	7.608	0.3378	A₁	0.9691
1308	7.643	107.8	B₂	0.9691
1306	7.659	18.81	A₁	0.9691
1304	7.67	23.11	B₂	0.9691
1285	7.784	30.94	B₂	0.9691
1282	7.8	96.64	A₁	0.9691
1272	7.861	2.937	B₂	0.9691
1271	7.868	0.8703	A₁	0.9691
1270	7.877	73.8	A₁	0.9691
1267	7.894	2.374	B₂	0.9691
1258	7.951	26.88	A₁	0.9691
1254	7.977	0.5442	B₂	0.9691
1227	8.153	0.5828	B₂	0.9691
1224	8.167	2.035	A₁	0.9691
1199	8.34	0.1431	A₁	0.9691
1196	8.359	0.0092	B₂	0.9691
1185	8.438	4.009	A₁	0.9691
1182	8.459	3.555	B₂	0.9691
1173	8.527	46.94	A₁	0.9691
1161	8.611	11.99	B₂	0.9691
1159	8.625	50.5	A₁	0.9691
1154	8.668	25.5	B₂	0.9691
1151	8.687	27.03	B₂	0.9691
1151	8.689	5.588	A₁	0.9691
1122	8.916	12.08	A₁	0.9691
1113	8.982	1.366	A₁	0.9691
1109	9.02	0.0634	B₂	0.9691
1096	9.125	0.0114	B₂	0.9691
1080	9.263	0.0646	B₂	0.9691
1035	9.662	3.069	B₂	0.9794
1029	9.714	4.021	A₁	0.9794
999.3	10.01	3.424	A₁	0.9794
994.9	10.05	6	B₂	0.9794
992.8	10.07	1.04	A₁	0.9794
986.8	10.13	0.7094	B₂	0.9794
983.8	10.16	0.2258	A₁	0.9794
970.7	10.3	0.0001	B₁	0.9794
969.3	10.32	0	A₂	0.9794
967.2	10.34	0.0153	B₁	0.9794
964.6	10.37	0	A₂	0.9794
953.7	10.49	5.651	B₁	0.9794
953.6	10.49	0	A₂	0.9794
906.1	11.04	114.3	B₁	0.9794
898.6	11.13	0	A₂	0.9794
894.7	11.18	42.71	B₁	0.9794
886.4	11.28	0	A₂	0.9794
884.2	11.31	2.03	B₁	0.9794
877.3	11.4	0.6515	A₁	0.9794
853	11.72	0.0782	B₂	0.9794
832.3	12.01	1.047	B₂	0.9794
831.3	12.03	7.403	B₂	0.9794
830.9	12.04	1.795	A₁	0.9794
828.1	12.08	0.0188	A₁	0.9794
825.6	12.11	0	A₂	0.9794
822.9	12.15	0.0013	A₁	0.9794
819	12.21	0.0821	B₂	0.9794
818.7	12.21	8.146	B₁	0.9794
809.6	12.35	0	A₂	0.9794
803.8	12.44	17.77	B₁	0.9794
794.9	12.58	0	A₂	0.9794
790.9	12.64	57.95	B₁	0.9794
754.2	13.26	0.3938	B₂	0.9794
753.5	13.27	1.22	A₁	0.9794
747.6	13.38	0	A₂	0.9794
745.2	13.42	0.0068	B₁	0.9794
742.7	13.46	0.0204	B₂	0.9794
742.1	13.48	0.0061	B₁	0.9794
741.9	13.48	0	A₂	0.9794
733.9	13.63	0.6118	B₁	0.9794
729.6	13.71	0	A₂	0.9794
711.3	14.06	20.04	B₁	0.9794
707.5	14.13	0.8509	A₁	0.9794
685.2	14.59	4.484	B₁	0.9794
684.1	14.62	0	A₂	0.9794
656.3	15.24	43.28	B₁	0.9794
649	15.41	3.88	B₂	0.9794
648.4	15.42	2.862	A₁	0.9794
645.5	15.49	0.8873	B₂	0.9794
643.3	15.54	1.191	A₁	0.9794
627.3	15.94	0	A₂	0.9794
625.7	15.98	0.4326	A₁	0.9794
621.5	16.09	0.5831	B₁	0.9794
617.3	16.2	0.0224	B₂	0.9794
615.8	16.24	1.468	A₁	0.9794
605.3	16.52	2.7	B₁	0.9794
601.2	16.63	0	A₂	0.9794
599.2	16.69	1.892	B₁	0.9794
594.2	16.83	0	A₂	0.9794
591.5	16.91	0.0838	B₂	0.9794
590.2	16.94	0	A₂	0.9794
590.1	16.95	0.2541	A₁	0.9794
589.8	16.96	0.0754	B₁	0.9794
569.6	17.56	0	A₂	0.9794
566.9	17.64	20.97	B₁	0.9794
565	17.7	1.263	A₁	0.9794
562.8	17.77	0.5351	B₂	0.9794
561.9	17.8	0.0042	B₁	0.9794
561.6	17.81	0	A₂	0.9794
532	18.8	0.0247	B₁	0.9794
528.9	18.91	0.4915	B₂	0.9794
528	18.94	0.2503	B₂	0.9794
526.2	19	0	A₂	0.9794
501.5	19.94	2.455	B₂	0.9794
495.3	20.19	2.137	A₁	0.9794
488.8	20.46	0.6137	B₂	0.9794
482.4	20.73	0.6265	A₁	0.9794
465.5	21.48	0.2052	B₂	0.9794
464	21.55	0.3896	A₁	0.9794
459.4	21.77	0.1191	B₁	0.9794
444.1	22.52	0	A₂	0.9794
438.5	22.8	0.3613	B₁	0.9794
396.4	25.23	0	A₂	0.9794
393	25.45	0.0945	B₁	0.9794
385.9	25.91	0.1561	A₁	0.9794
384.2	26.03	0	A₂	0.9794
380.6	26.27	0.0897	B₁	0.9794
377.3	26.51	0.1675	B₁	0.9794
371.4	26.93	0.0183	B₂	0.9794
370.9	26.96	0.019	B₁	0.9794
370.4	27	0.6301	A₁	0.9794
354.7	28.19	0	A₂	0.9794
344.8	29	0.1302	B₁	0.9794
341.1	29.32	0.3596	B₂	0.9794
324.6	30.81	0.0022	A₁	0.9794
309.1	32.35	0	A₂	0.9794
288.4	34.67	1.362	B₁	0.9794
287.2	34.82	0	A₂	0.9794
265.1	37.73	4.662	B₂	0.9794
264.3	37.83	6.021	A₁	0.9794
249.7	40.05	0.829	B₂	0.9794
248.2	40.29	1.946	A₁	0.9794
235	42.56	0.1959	B₁	0.9794
231	43.29	0	A₂	0.9794
229.4	43.59	5.501	B₁	0.9794
217.5	45.98	0	A₂	0.9794
217.4	46.01	0.0847	B₁	0.9794
146.5	68.27	0	A₂	0.9794
145.2	68.85	0.0976	B₁	0.9794
129.1	77.46	0	A₂	0.9794
128.1	78.06	0.0605	B₁	0.9794
103.4	96.73	0.0941	B₁	0.9794
78.91	126.7	0	A₂	0.9794
52.1	191.9	4.779	B₁	0.9794
42.32	236.3	0	A₂	0.9794
41.82	239.1	0.2227	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