NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	33.34	A₁	0.9597
3093	3.233	161.4	B₂	0.9597
3075	3.253	6.665	A₁	0.9597
3074	3.253	0.2547	B₂	0.9597
3054	3.274	89.88	A₁	0.9597
3053	3.275	130.8	A₁	0.9597
3053	3.276	270.8	B₂	0.9597
3052	3.277	92.66	A₁	0.9597
3042	3.287	33.2	B₂	0.9597
3042	3.287	56.92	A₁	0.9597
3038	3.292	17.5	B₂	0.9597
3037	3.292	52.34	A₁	0.9597
3036	3.294	4.295	B₂	0.9597
3034	3.296	21.71	A₁	0.9597
3034	3.296	29.07	B₂	0.9597
3033	3.297	3.358	A₁	0.9597
3032	3.298	0.3946	B₂	0.9597
3032	3.298	91.63	B₂	0.9597
3031	3.299	4.957	A₁	0.9597
3030	3.301	1.621	B₂	0.9597
1623	6.16	5.122	A₁	0.9691
1620	6.174	57.65	A₁	0.9691
1604	6.236	3.242	B₂	0.9691
1599	6.254	60.42	B₂	0.9691
1593	6.278	0.2247	B₂	0.9691
1592	6.283	28.79	A₁	0.9691
1582	6.321	25.79	A₁	0.9691
1580	6.33	83.41	B₂	0.9691
1576	6.345	5.152	A₁	0.9691
1570	6.37	78.16	B₂	0.9691
1566	6.387	51.28	A₁	0.9691
1557	6.424	22.57	B₂	0.9691
1551	6.446	0.9996	B₂	0.9691
1551	6.448	1.064	A₁	0.9691
1544	6.479	0.3117	A₁	0.9691
1531	6.531	7.83	B₂	0.9691
1521	6.575	4.184	B₂	0.9691
1509	6.629	49.05	A₁	0.9691
1503	6.654	15.22	A₁	0.9691
1489	6.717	14.52	B₂	0.9691
1488	6.721	33.59	A₁	0.9691
1486	6.729	0.0013	B₂	0.9691
1472	6.794	13.52	B₂	0.9691
1471	6.798	4.407	A₁	0.9691
1458	6.859	21.84	B₂	0.9691
1456	6.869	1.372	A₁	0.9691
1450	6.896	17.19	A₁	0.9691
1438	6.956	9.813	B₂	0.9691
1438	6.956	0.162	A₁	0.9691
1431	6.987	0.1646	B₂	0.9691
1418	7.05	11.19	B₂	0.9691
1417	7.059	29.04	A₁	0.9691
1413	7.075	0.7814	B₂	0.9691
1406	7.114	0.2923	B₂	0.9691
1404	7.121	0.0157	A₁	0.9691
1395	7.17	1.647	A₁	0.9691
1390	7.194	1.205	B₂	0.9691
1390	7.195	0.2301	A₁	0.9691
1384	7.224	0.0104	B₂	0.9691
1382	7.236	22.75	A₁	0.9691
1374	7.278	0.0047	A₁	0.9691
1373	7.284	0.7602	B₂	0.9691
1370	7.3	0.0031	A₁	0.9691
1369	7.304	0.1596	B₂	0.9691
1356	7.375	4.505	B₂	0.9691
1355	7.38	2.608	A₁	0.9691
1349	7.414	19.95	B₂	0.9691
1345	7.433	1.935	A₁	0.9691
1338	7.472	3.564	A₁	0.9691
1338	7.473	18.93	B₂	0.9691
1324	7.554	12.69	B₂	0.9691
1323	7.561	1.408	A₁	0.9691
1317	7.592	47.41	A₁	0.9691
1309	7.639	150.8	A₁	0.9691
1307	7.649	23.52	B₂	0.9691
1301	7.684	6.329	B₂	0.9691
1291	7.743	184.9	A₁	0.9691
1283	7.792	2.269	A₁	0.9691
1279	7.82	15.93	B₂	0.9691
1277	7.831	170	A₁	0.9691
1263	7.918	303	A₁	0.9691
1250	7.999	25.24	A₁	0.9691
1247	8.018	9.587	B₂	0.9691
1236	8.088	0.019	B₂	0.9691
1224	8.173	3.158	A₁	0.9691
1206	8.289	4.013	B₂	0.9691
1203	8.313	12.97	A₁	0.9691
1195	8.369	0.0251	B₂	0.9691
1187	8.426	65.59	A₁	0.9691
1184	8.446	19.9	B₂	0.9691
1179	8.478	32.16	A₁	0.9691
1178	8.488	2.093	B₂	0.9691
1167	8.569	0.001	A₁	0.9691
1167	8.571	0.0619	B₂	0.9691
1163	8.602	71.6	A₁	0.9691
1151	8.69	0.7995	B₂	0.9691
1148	8.711	43.53	A₁	0.9691
1126	8.884	42.96	A₁	0.9691
1121	8.921	7.783	B₂	0.9691
1114	8.974	4.83	A₁	0.9691
1111	9.001	0.6204	B₂	0.9691
1099	9.1	1.402	A₁	0.9691
1080	9.257	3.905	B₂	0.9691
1080	9.257	6.97	A₁	0.9691
1070	9.346	5.641	B₂	0.9794
1060	9.432	3.686	A₁	0.9794
1036	9.656	0.074	B₂	0.9794
992.4	10.08	3.724	A₁	0.9794
992	10.08	1.927	B₂	0.9794
975.5	10.25	13.92	A₁	0.9794
960.1	10.42	0.1714	B₂	0.9794
956.8	10.45	0.0402	A₁	0.9794
938.2	10.66	0	A₂	0.9794
937.9	10.66	0	A₂	0.9794
933.7	10.71	20.67	B₂	0.9794
921.7	10.85	0.2366	B₁	0.9794
921.7	10.85	0	A₂	0.9794
905.2	11.05	2.112	B₁	0.9794
905.2	11.05	0	A₂	0.9794
901.2	11.1	6.415	A₁	0.9794
885.9	11.29	0.3447	B₂	0.9794
861.2	11.61	53.49	B₁	0.9794
860	11.63	100.1	B₁	0.9794
858.8	11.64	2.923	B₂	0.9794
851.2	11.75	0	A₂	0.9794
847	11.81	0	A₂	0.9794
827.8	12.08	10.62	B₁	0.9794
824.9	12.12	16.9	B₂	0.9794
824.6	12.13	1.898	A₁	0.9794
820.7	12.19	0	A₂	0.9794
807	12.39	0.3392	A₁	0.9794
803.6	12.44	9.017	B₁	0.9794
795	12.58	1.193	B₁	0.9794
793.4	12.6	0.0209	B₂	0.9794
790	12.66	0	A₂	0.9794
786.8	12.71	0	A₂	0.9794
782.5	12.78	6.306	B₁	0.9794
776.7	12.88	2.901	A₁	0.9794
773	12.94	32.03	B₁	0.9794
771.5	12.96	5.374	B₂	0.9794
765.7	13.06	0	A₂	0.9794
760.6	13.15	3.616	B₁	0.9794
756.7	13.22	0.0331	A₁	0.9794
753.7	13.27	5.334	B₂	0.9794
735.1	13.6	0	A₂	0.9794
734.6	13.61	0	A₂	0.9794
732.1	13.66	3.783	B₁	0.9794
723.6	13.82	0	A₂	0.9794
721.9	13.85	33.75	B₁	0.9794
721.3	13.86	0.5875	B₂	0.9794
719.1	13.91	0	A₂	0.9794
706.4	14.16	2.874	B₁	0.9794
694.9	14.39	0	A₂	0.9794
689.7	14.5	0.6053	B₂	0.9794
685.6	14.59	3.284	A₁	0.9794
685.4	14.59	0.1542	B₁	0.9794
652.9	15.32	2.57	B₁	0.9794
652.8	15.32	0	A₂	0.9794
652.1	15.34	1.244	A₁	0.9794
642.6	15.56	1.123	A₁	0.9794
640.7	15.61	3.223	B₂	0.9794
625.6	15.99	0	A₂	0.9794
621.3	16.09	0	B₂	0.9794
619.7	16.14	1.083	A₁	0.9794
618.9	16.16	0.0332	B₁	0.9794
615.1	16.26	0.6181	B₂	0.9794
600.2	16.66	0.2294	B₁	0.9794
598.4	16.71	1.23	A₁	0.9794
598.1	16.72	0	A₂	0.9794
596.6	16.76	0.5757	B₁	0.9794
589.7	16.96	0	A₂	0.9794
582	17.18	17.32	B₂	0.9794
578.8	17.28	0	A₂	0.9794
570.5	17.53	1.127	B₁	0.9794
569.3	17.56	5.228	A₁	0.9794
567.9	17.61	0.7786	B₁	0.9794
563.6	17.74	1.085	B₂	0.9794
561	17.83	4.732	B₁	0.9794
558.6	17.9	0	A₂	0.9794
554.7	18.03	0.2246	A₁	0.9794
552.5	18.1	0	A₂	0.9794
541.3	18.47	1.034	B₂	0.9794
536.7	18.63	5.917	A₁	0.9794
532.5	18.78	0	A₂	0.9794
532.3	18.79	0.016	B₁	0.9794
518.9	19.27	0	A₂	0.9794
509.4	19.63	0.506	B₂	0.9794
493.8	20.25	0.4813	B₁	0.9794
491.3	20.35	0.2046	B₂	0.9794
488.6	20.47	2.779	A₁	0.9794
482.7	20.72	1.874	B₂	0.9794
474	21.1	0.4363	A₁	0.9794
456.6	21.9	1.566	B₂	0.9794
445.4	22.45	0	A₂	0.9794
430.7	23.22	0.3932	A₁	0.9794
417.5	23.95	0	A₂	0.9794
400.5	24.97	0.105	B₁	0.9794
390.7	25.59	0	A₂	0.9794
389.4	25.68	0.4384	B₁	0.9794
388.1	25.77	5.125	B₂	0.9794
381.8	26.19	0	A₂	0.9794
368.4	27.15	0	A₂	0.9794
360.7	27.72	0.2146	B₁	0.9794
358	27.93	3.364	A₁	0.9794
357.5	27.97	4.037	B₂	0.9794
334.9	29.86	0.6128	B₁	0.9794
332.1	30.11	0	A₂	0.9794
325.2	30.75	0.8033	A₁	0.9794
321.9	31.06	0	A₂	0.9794
306.2	32.66	0.2343	B₁	0.9794
303.5	32.95	0.1879	A₁	0.9794
299.5	33.39	3.29	B₂	0.9794
278.3	35.94	0.0103	B₁	0.9794
277.3	36.06	0	A₂	0.9794
254.9	39.22	3.561	B₂	0.9794
247.1	40.47	1.85	B₁	0.9794
242.7	41.21	0	A₂	0.9794
242.7	41.21	3.446	B₂	0.9794
223.9	44.65	0.0067	A₁	0.9794
222.3	44.99	0	A₂	0.9794
218.7	45.73	0.5969	B₁	0.9794
202.7	49.34	18.54	A₁	0.9794
190.6	52.45	0.7033	B₁	0.9794
160.2	62.41	0.1564	B₁	0.9794
151.3	66.08	0	A₂	0.9794
131.2	76.23	0.0151	B₁	0.9794
130.4	76.69	0	A₂	0.9794
112.7	88.77	0	A₂	0.9794
93.19	107.3	0.0873	B₁	0.9794
64.16	155.8	0.2358	B₁	0.9794
58.38	171.3	0	A₂	0.9794
54.01	185.1	0.2973	B₁	0.9794
31.8	314.5	0	A₂	0.9794
24.35	410.7	0.0147	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