NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	16.69	A	0.9597
3131	3.194	33.56	A	0.9597
3129	3.196	26.64	A	0.9597
3101	3.224	53.95	A	0.9597
3101	3.225	90.54	A	0.9597
3098	3.228	57.14	A	0.9597
3098	3.228	80.85	A	0.9597
3092	3.234	8.223	A	0.9597
3091	3.235	2.112	A	0.9597
3088	3.238	1.195	A	0.9597
3085	3.242	22.03	A	0.9597
3084	3.242	12.51	A	0.9597
3082	3.244	35.2	A	0.9597
3080	3.246	2.567	A	0.9597
3078	3.249	2.777	A	0.9597
3077	3.25	0.0648	A	0.9597
3068	3.26	2.276	A	0.9597
3061	3.267	70.97	A	0.9597
3059	3.269	67.87	A	0.9597
3058	3.27	85.05	A	0.9597
3048	3.281	43.1	A	0.9597
3045	3.284	1.577	A	0.9597
3043	3.286	3.467	A	0.9597
3041	3.288	18.66	A	0.9597
3041	3.289	68.21	A	0.9597
3039	3.29	86.54	A	0.9597
1611	6.207	20.23	A	0.9691
1608	6.218	0.1953	A	0.9691
1606	6.225	3.126	A	0.9691
1604	6.235	80.82	A	0.9691
1594	6.272	6.362	A	0.9691
1591	6.285	22.96	A	0.9691
1587	6.301	49.33	A	0.9691
1578	6.336	475.1	A	0.9691
1576	6.346	1304	A	0.9691
1575	6.35	36.27	A	0.9691
1573	6.359	20.89	A	0.9691
1570	6.371	70.97	A	0.9691
1566	6.386	17.6	A	0.9691
1547	6.463	470.9	A	0.9691
1534	6.52	60.87	A	0.9691
1532	6.528	1.422	A	0.9691
1523	6.566	36.19	A	0.9691
1512	6.614	16.02	A	0.9691
1509	6.629	43.13	A	0.9691
1497	6.682	176.3	A	0.9691
1496	6.686	2.88	A	0.9691
1489	6.718	25.88	A	0.9691
1483	6.744	16.9	A	0.9691
1478	6.768	29.93	A	0.9691
1475	6.778	45.12	A	0.9691
1468	6.812	3.895	A	0.9691
1461	6.842	0.5849	A	0.9691
1456	6.868	11.55	A	0.9691
1451	6.89	91.94	A	0.9691
1448	6.907	3.934	A	0.9691
1438	6.954	11.52	A	0.9691
1429	6.997	126.9	A	0.9691
1418	7.052	57.37	A	0.9691
1410	7.092	5.295	A	0.9691
1404	7.122	85.48	A	0.9691
1390	7.193	15.72	A	0.9691
1384	7.226	18.94	A	0.9691
1375	7.271	28.86	A	0.9691
1374	7.279	9.636	A	0.9691
1366	7.318	26.95	A	0.9691
1363	7.339	11.57	A	0.9691
1352	7.395	101	A	0.9691
1350	7.406	2.877	A	0.9691
1342	7.451	12.38	A	0.9691
1340	7.461	24.48	A	0.9691
1334	7.497	56.12	A	0.9691
1329	7.522	95.98	A	0.9691
1325	7.548	75.77	A	0.9691
1323	7.558	2.049	A	0.9691
1319	7.583	1.564	A	0.9691
1316	7.598	53.77	A	0.9691
1312	7.624	147.4	A	0.9691
1305	7.662	6.199	A	0.9691
1297	7.708	258.9	A	0.9691
1296	7.717	311.5	A	0.9691
1287	7.773	906.4	A	0.9691
1280	7.813	57.24	A	0.9691
1275	7.846	707.9	A	0.9691
1272	7.862	27.93	A	0.9691
1270	7.876	40.33	A	0.9691
1262	7.926	13.9	A	0.9691
1256	7.965	230.8	A	0.9691
1242	8.051	564.4	A	0.9691
1237	8.087	10.57	A	0.9691
1233	8.11	53.25	A	0.9691
1229	8.138	34.65	A	0.9691
1215	8.228	32.37	A	0.9691
1211	8.261	19.96	A	0.9691
1206	8.292	19	A	0.9691
1199	8.339	8.568	A	0.9691
1188	8.42	10.17	A	0.9691
1183	8.455	95.25	A	0.9691
1171	8.538	0.3869	A	0.9691
1168	8.558	2.129	A	0.9691
1166	8.58	4.173	A	0.9691
1162	8.609	11.18	A	0.9691
1156	8.652	7.001	A	0.9691
1137	8.794	8.28	A	0.9691
1127	8.872	5.804	A	0.9691
1117	8.951	37.69	A	0.9691
1112	8.991	46.17	A	0.9691
1106	9.045	11.14	A	0.9691
1102	9.075	2.514	A	0.9691
1099	9.096	11.19	A	0.9691
1093	9.149	28.26	A	0.9691
1084	9.228	17.82	A	0.9691
1076	9.295	8.852	A	0.9794
1069	9.359	15.63	A	0.9794
1064	9.399	19.09	A	0.9794
1061	9.429	13.64	A	0.9794
1057	9.458	6.449	A	0.9794
1038	9.636	61.05	A	0.9794
1032	9.693	27.49	A	0.9794
999.6	10	5.051	A	0.9794
997.4	10.03	4.848	A	0.9794
986.3	10.14	2.053	A	0.9794
939.5	10.64	0.0062	A	0.9794
938.1	10.66	0.5015	A	0.9794
934	10.71	0.0195	A	0.9794
930	10.75	0.0172	A	0.9794
915.4	10.92	1.034	A	0.9794
914.7	10.93	0.2721	A	0.9794
908.4	11.01	2.073	A	0.9794
907.6	11.02	11.94	A	0.9794
904.8	11.05	4.044	A	0.9794
898.4	11.13	2.741	A	0.9794
897	11.15	0.8297	A	0.9794
891.9	11.21	0.2363	A	0.9794
875.3	11.42	0.1121	A	0.9794
874.7	11.43	28.66	A	0.9794
854.6	11.7	0.3726	A	0.9794
848	11.79	25.37	A	0.9794
840.9	11.89	0.2489	A	0.9794
837.2	11.94	7.869	A	0.9794
837	11.95	1.527	A	0.9794
833.1	12	1.048	A	0.9794
814.4	12.28	9.967	A	0.9794
814	12.28	3.278	A	0.9794
805.7	12.41	3.996	A	0.9794
805.2	12.42	7.415	A	0.9794
799.5	12.51	0.8427	A	0.9794
793.9	12.6	0.7564	A	0.9794
788.7	12.68	9.795	A	0.9794
778.3	12.85	15.42	A	0.9794
774.1	12.92	8.926	A	0.9794
768.6	13.01	35.53	A	0.9794
766.7	13.04	74.38	A	0.9794
765	13.07	18.02	A	0.9794
759.3	13.17	2.014	A	0.9794
756.7	13.21	7.401	A	0.9794
748.6	13.36	46.9	A	0.9794
742.4	13.47	8.497	A	0.9794
740.9	13.5	37.08	A	0.9794
733.7	13.63	2.324	A	0.9794
731.3	13.67	8.137	A	0.9794
726.7	13.76	0.4721	A	0.9794
723.5	13.82	0.5259	A	0.9794
720.2	13.89	11.85	A	0.9794
718.6	13.92	3.069	A	0.9794
714.8	13.99	8.165	A	0.9794
703.9	14.21	4.096	A	0.9794
701.9	14.25	2.266	A	0.9794
697.8	14.33	0.1675	A	0.9794
693.1	14.43	9.942	A	0.9794
686.8	14.56	1.531	A	0.9794
682.8	14.65	6.038	A	0.9794
673.3	14.85	2.103	A	0.9794
670.8	14.91	0.1571	A	0.9794
663.9	15.06	1.562	A	0.9794
655.5	15.26	1.828	A	0.9794
649.9	15.39	0.5763	A	0.9794
645.3	15.5	0.5685	A	0.9794
640.2	15.62	9.097	A	0.9794
630.9	15.85	0.9607	A	0.9794
628.1	15.92	1.63	A	0.9794
626	15.97	2.173	A	0.9794
619.9	16.13	1.082	A	0.9794
615.8	16.24	6.56	A	0.9794
610.1	16.39	7.373	A	0.9794
603.3	16.57	4.848	A	0.9794
602.8	16.59	1.715	A	0.9794
590.1	16.95	0.1011	A	0.9794
581.3	17.2	3.57	A	0.9794
578.9	17.27	0.8533	A	0.9794
570.1	17.54	2.083	A	0.9794
562.4	17.78	0.0728	A	0.9794
555.2	18.01	2.997	A	0.9794
553.9	18.05	0.4502	A	0.9794
544.5	18.37	0.3764	A	0.9794
542.8	18.42	0.8834	A	0.9794
534.3	18.72	0.2761	A	0.9794
530.6	18.85	0.1741	A	0.9794
523.5	19.1	0.9515	A	0.9794
515.7	19.39	7.097	A	0.9794
502.6	19.9	3.095	A	0.9794
498.7	20.05	5.977	A	0.9794
490.6	20.38	5.01	A	0.9794
479.8	20.84	0.0502	A	0.9794
473.1	21.14	0.5401	A	0.9794
469.6	21.3	5.558	A	0.9794
463	21.6	2.793	A	0.9794
460	21.74	0.4432	A	0.9794
455.7	21.94	8.613	A	0.9794
443.5	22.55	0.6849	A	0.9794
437.9	22.84	0.7201	A	0.9794
411.2	24.32	9.333	A	0.9794
405.7	24.65	1.402	A	0.9794
398	25.12	0.4557	A	0.9794
391.9	25.51	0.4732	A	0.9794
375.1	26.66	7.5	A	0.9794
361.6	27.66	0.4602	A	0.9794
354.4	28.22	7.78	A	0.9794
343.2	29.14	0.4031	A	0.9794
335.7	29.78	0.6126	A	0.9794
326.6	30.62	0.2787	A	0.9794
310.2	32.24	8.622	A	0.9794
307.8	32.49	6.14	A	0.9794
302.8	33.02	0.4283	A	0.9794
290.1	34.47	1.368	A	0.9794
289.9	34.49	1.127	A	0.9794
284.6	35.14	1.107	A	0.9794
271.4	36.84	5.997	A	0.9794
256.7	38.95	4.553	A	0.9794
248.9	40.17	0.279	A	0.9794
239.1	41.82	0.0461	A	0.9794
198.1	50.48	0.0514	A	0.9794
193.5	51.67	0.0437	A	0.9794
175.7	56.9	0.0313	A	0.9794
162.2	61.64	0.6403	A	0.9794
156.3	63.99	0.15	A	0.9794
152.7	65.49	1.365	A	0.9794
145.6	68.68	0.4337	A	0.9794
130.9	76.39	0.0471	A	0.9794
111.7	89.49	0.2438	A	0.9794
107.8	92.79	0.1207	A	0.9794
95.68	104.5	0.323	A	0.9794
89.9	111.2	0.3153	A	0.9794
79.62	125.6	0.0681	A	0.9794
67.38	148.4	0.2113	A	0.9794
57.48	174	0.0178	A	0.9794
51.89	192.7	0.2764	A	0.9794
44.42	225.1	0.039	A	0.9794
22.86	437.3	0.0048	A	0.9794
14.33	698	0.0068	A	0.9794
8.83	1132	0.0249	A	0.9794
4.828	2071	0.0262	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