NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	0.001	A	0.9597
3135	3.19	37.36	B	0.9597
3101	3.225	0.0144	A	0.9597
3101	3.225	267.2	B	0.9597
3099	3.227	0.1637	A	0.9597
3099	3.227	122.5	B	0.9597
3093	3.233	49.82	B	0.9597
3093	3.233	0.0401	A	0.9597
3089	3.237	0.0279	A	0.9597
3089	3.237	16.75	B	0.9597
3085	3.242	6.688	B	0.9597
3084	3.242	0.0001	A	0.9597
3080	3.247	0.0043	A	0.9597
3079	3.247	26.55	B	0.9597
3070	3.258	13.51	B	0.9597
3070	3.258	0	A	0.9597
3067	3.26	0.0101	A	0.9597
3067	3.261	9.157	B	0.9597
3059	3.269	0.1093	A	0.9597
3059	3.269	132.2	B	0.9597
3057	3.271	0.1005	A	0.9597
3057	3.271	167	B	0.9597
3042	3.287	0.0096	A	0.9597
3042	3.287	42.3	B	0.9597
3041	3.288	0.0104	A	0.9597
3041	3.288	23.31	B	0.9597
1609	6.216	0.0019	A	0.9691
1609	6.216	0.7188	B	0.9691
1608	6.22	10.46	B	0.9691
1607	6.222	0.0038	A	0.9691
1595	6.269	0.0189	A	0.9691
1593	6.279	380.2	B	0.9691
1585	6.307	0.2018	A	0.9691
1578	6.338	369.7	B	0.9691
1575	6.349	0.0158	A	0.9691
1572	6.361	0.0055	A	0.9691
1570	6.37	344.5	B	0.9691
1555	6.432	624	B	0.9691
1545	6.472	0.0052	A	0.9691
1544	6.477	208.2	B	0.9691
1540	6.493	266.8	B	0.9691
1534	6.518	0.0009	A	0.9691
1523	6.565	42.49	B	0.9691
1516	6.598	0.0031	A	0.9691
1512	6.613	39.85	B	0.9691
1508	6.633	0.0447	A	0.9691
1503	6.655	0.072	A	0.9691
1485	6.733	153.3	B	0.9691
1480	6.759	160.2	B	0.9691
1473	6.791	0.0551	A	0.9691
1469	6.809	56.54	B	0.9691
1467	6.815	0.0056	A	0.9691
1463	6.834	0.0762	A	0.9691
1457	6.862	44.6	B	0.9691
1452	6.886	0.0811	A	0.9691
1442	6.934	149.2	B	0.9691
1440	6.942	0.0441	A	0.9691
1435	6.968	42.69	B	0.9691
1419	7.046	0.0042	A	0.9691
1417	7.059	88.02	B	0.9691
1398	7.152	0.0043	A	0.9691
1383	7.23	0.0065	A	0.9691
1381	7.239	20.59	B	0.9691
1373	7.283	0.0448	A	0.9691
1370	7.299	18.93	B	0.9691
1369	7.304	0.0058	A	0.9691
1365	7.326	100.5	B	0.9691
1355	7.383	21.77	B	0.9691
1351	7.4	0.0005	A	0.9691
1349	7.413	17.64	B	0.9691
1339	7.468	0.019	A	0.9691
1339	7.469	209.4	B	0.9691
1335	7.489	0.1006	A	0.9691
1331	7.511	0.036	A	0.9691
1329	7.522	52.22	B	0.9691
1323	7.558	0.0126	A	0.9691
1317	7.596	0.0012	A	0.9691
1316	7.6	844	B	0.9691
1309	7.642	298.4	B	0.9691
1305	7.663	0.0931	A	0.9691
1301	7.683	844	B	0.9691
1277	7.829	0.0017	A	0.9691
1274	7.849	350	B	0.9691
1274	7.852	50.55	B	0.9691
1272	7.863	0.0217	A	0.9691
1268	7.889	424	B	0.9691
1256	7.961	53.88	B	0.9691
1256	7.962	0.0363	A	0.9691
1249	8.004	0.0272	A	0.9691
1240	8.065	0.0097	A	0.9691
1239	8.072	68.18	B	0.9691
1234	8.103	0	A	0.9691
1230	8.128	316.9	B	0.9691
1214	8.239	1069	B	0.9691
1208	8.281	0.132	A	0.9691
1193	8.383	0.1575	A	0.9691
1189	8.408	5.633	B	0.9691
1174	8.515	0.0001	A	0.9691
1169	8.558	3.015	B	0.9691
1164	8.59	0	A	0.9691
1163	8.601	73.75	B	0.9691
1159	8.629	0.0175	A	0.9691
1159	8.632	2.897	B	0.9691
1149	8.705	0.0055	A	0.9691
1136	8.801	3.307	B	0.9691
1128	8.865	14.36	B	0.9691
1123	8.907	0.0044	A	0.9691
1121	8.923	2.322	B	0.9691
1097	9.116	0	A	0.9691
1092	9.16	3.12	B	0.9691
1085	9.22	0.0002	A	0.9691
1070	9.349	9.987	B	0.9794
1063	9.405	0.039	A	0.9794
1063	9.406	59.35	B	0.9794
1055	9.478	96.82	B	0.9794
1055	9.481	0.01	A	0.9794
1047	9.554	0.0238	A	0.9794
1037	9.642	68.31	B	0.9794
1036	9.653	0.0164	A	0.9794
997	10.03	31.96	B	0.9794
996	10.04	0.0003	A	0.9794
987.3	10.13	5.147	B	0.9794
935.3	10.69	0.003	A	0.9794
934.2	10.7	0.0014	A	0.9794
934	10.71	0.0005	B	0.9794
932.7	10.72	0.0092	B	0.9794
932.3	10.73	0.0024	A	0.9794
907.9	11.01	0.0074	A	0.9794
906	11.04	32.41	B	0.9794
904.5	11.06	0.1208	A	0.9794
903.2	11.07	0.2432	B	0.9794
898.5	11.13	0.0018	B	0.9794
896.4	11.16	3.992	A	0.9794
877.2	11.4	0.8651	A	0.9794
874.8	11.43	2.171	B	0.9794
874.1	11.44	28.83	B	0.9794
872.1	11.47	0.0133	A	0.9794
862.8	11.59	0.0037	B	0.9794
860.4	11.62	1.548	A	0.9794
832.9	12.01	0.5841	A	0.9794
831.3	12.03	1.111	B	0.9794
830.5	12.04	39.28	B	0.9794
830	12.05	0.391	B	0.9794
829.1	12.06	0.0253	A	0.9794
814.1	12.28	0.1691	B	0.9794
786.3	12.72	0.0459	A	0.9794
785	12.74	0.1137	B	0.9794
783.9	12.76	4.495	A	0.9794
781.2	12.8	0.0326	A	0.9794
775.9	12.89	0.1199	B	0.9794
769.5	13	70.59	A	0.9794
763.8	13.09	2.193	B	0.9794
760.2	13.15	37.94	A	0.9794
760.2	13.16	2.229	B	0.9794
745.8	13.41	0.0439	A	0.9794
745.2	13.42	0.2716	B	0.9794
744.7	13.43	16.6	A	0.9794
744.4	13.43	0.0224	B	0.9794
744.3	13.44	124.5	A	0.9794
737.6	13.56	19.34	A	0.9794
734.2	13.62	0.134	B	0.9794
729.9	13.7	0.0796	B	0.9794
717.8	13.93	5.831	A	0.9794
713.9	14.01	0.0005	A	0.9794
712.1	14.04	0.048	A	0.9794
709.5	14.09	0.0216	B	0.9794
706.4	14.16	0.4593	B	0.9794
704.5	14.19	0.1759	A	0.9794
704.1	14.2	0.0015	A	0.9794
699.2	14.3	0.1224	B	0.9794
684.1	14.62	2.778	B	0.9794
680.1	14.7	0.1955	A	0.9794
679.6	14.71	0.8553	B	0.9794
672.2	14.88	0.1061	B	0.9794
668.8	14.95	6.625	B	0.9794
654	15.29	0.0136	A	0.9794
653.4	15.31	0.0122	A	0.9794
640.9	15.6	0.2486	B	0.9794
632.3	15.82	0.0036	A	0.9794
630.9	15.85	0.0449	B	0.9794
625.1	16	0.5843	A	0.9794
615.2	16.26	5.824	B	0.9794
614.9	16.26	0.0195	A	0.9794
612.7	16.32	0.0801	B	0.9794
607.2	16.47	15.35	B	0.9794
604.8	16.53	0.4071	A	0.9794
595.8	16.78	10.23	B	0.9794
593.1	16.86	0.0453	A	0.9794
585.8	17.07	0.0099	A	0.9794
583.2	17.15	0.1925	B	0.9794
571.8	17.49	0.0103	A	0.9794
558.6	17.9	0.0274	B	0.9794
556.9	17.96	26.58	B	0.9794
552.3	18.11	0.2797	A	0.9794
549.7	18.19	0.1298	B	0.9794
544.8	18.36	0.0036	A	0.9794
529.5	18.89	0.0793	A	0.9794
520.2	19.22	0.0005	A	0.9794
510.2	19.6	3.603	B	0.9794
502.3	19.91	0.0462	B	0.9794
487.4	20.52	4.651	B	0.9794
487.1	20.53	0.039	A	0.9794
483.4	20.69	0.2327	A	0.9794
482.7	20.72	0.3387	B	0.9794
476.6	20.98	2.779	B	0.9794
475.4	21.04	1.446	A	0.9794
470.6	21.25	0.0166	B	0.9794
456.5	21.91	0.089	A	0.9794
452.7	22.09	0.0373	A	0.9794
448	22.32	0.8998	B	0.9794
445.6	22.44	44.81	B	0.9794
439.3	22.76	7.777	A	0.9794
418.3	23.9	0.0064	A	0.9794
416.4	24.02	15.39	B	0.9794
396.2	25.24	0.1342	B	0.9794
391	25.58	0.0643	A	0.9794
383.8	26.05	0.4099	A	0.9794
325.6	30.71	0.2879	B	0.9794
316.1	31.64	16.95	B	0.9794
316	31.65	0.0213	A	0.9794
313.6	31.88	0.1977	B	0.9794
308.5	32.42	7.667	B	0.9794
299.7	33.37	0.0203	B	0.9794
299.6	33.38	0.0614	A	0.9794
293.9	34.02	0.0262	A	0.9794
291.7	34.28	0.004	A	0.9794
290.2	34.46	6.176	B	0.9794
287.6	34.77	0.0128	A	0.9794
275.5	36.3	0.0558	B	0.9794
271.4	36.84	0.0027	A	0.9794
225.4	44.36	0.0614	B	0.9794
215.1	46.5	0.005	A	0.9794
183.7	54.43	2.317	B	0.9794
177.4	56.37	0.0025	A	0.9794
167.6	59.66	0.1586	A	0.9794
163.2	61.27	0.41	A	0.9794
153.5	65.13	0.004	B	0.9794
150	66.66	0.0002	A	0.9794
124.4	80.35	0.7556	A	0.9794
106.8	93.61	0.0884	B	0.9794
92.67	107.9	1.18	B	0.9794
83.08	120.4	0.1481	B	0.9794
73.91	135.3	0.0028	A	0.9794
71.72	139.4	0.0038	B	0.9794
67.62	147.9	0.2047	A	0.9794
58.96	169.6	0.001	B	0.9794
54.69	182.8	0.2127	A	0.9794
25.35	394.5	0.0035	B	0.9794
24.21	413	0.0913	A	0.9794
21.9	456.6	0.0032	B	0.9794
15.14	660.5	0.0003	A	0.9794
4.42	2263	0.0046	A	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