NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.187	1.443	A	0.9597
3135	3.19	29.27	A	0.9597
3134	3.191	0.3215	A	0.9597
3132	3.193	23.46	A	0.9597
3112	3.214	29.01	A	0.9597
3110	3.216	28.08	A	0.9597
3109	3.217	44.24	A	0.9597
3109	3.217	44.88	A	0.9597
3102	3.224	6.553	A	0.9597
3098	3.228	24.05	A	0.9597
3097	3.229	3.829	A	0.9597
3095	3.231	22.73	A	0.9597
3094	3.233	1.649	A	0.9597
3093	3.233	18.64	A	0.9597
3092	3.234	10.74	A	0.9597
3090	3.236	4.835	A	0.9597
3090	3.236	3.033	A	0.9597
3088	3.238	3.579	A	0.9597
3088	3.238	5.127	A	0.9597
3084	3.243	7.794	A	0.9597
3074	3.253	34.23	A	0.9597
3073	3.254	47.05	A	0.9597
3072	3.255	34.36	A	0.9597
3064	3.264	28.13	A	0.9597
3063	3.265	26.04	A	0.9597
3063	3.265	6.328	A	0.9597
3063	3.265	8.699	A	0.9597
3059	3.269	0.9426	A	0.9597
3058	3.27	0.5881	A	0.9597
3058	3.27	0.5409	A	0.9597
1618	6.179	0.2601	A	0.9691
1616	6.189	0.3374	A	0.9691
1612	6.203	0.4871	A	0.9691
1612	6.205	1.129	A	0.9691
1610	6.213	0.9508	A	0.9691
1603	6.239	1.394	A	0.9691
1602	6.241	2.439	A	0.9691
1600	6.252	7.879	A	0.9691
1599	6.256	11.53	A	0.9691
1597	6.262	7.952	A	0.9691
1591	6.286	4.444	A	0.9691
1589	6.292	7.666	A	0.9691
1585	6.308	7.45	A	0.9691
1583	6.318	0.3657	A	0.9691
1578	6.336	0.1896	A	0.9691
1573	6.355	0.8325	A	0.9691
1567	6.382	4.287	A	0.9691
1558	6.42	16.79	A	0.9691
1529	6.541	2.523	A	0.9691
1520	6.579	4.26	A	0.9691
1503	6.654	14.87	A	0.9691
1500	6.667	17.05	A	0.9691
1497	6.681	8.78	A	0.9691
1495	6.691	1.085	A	0.9691
1490	6.711	20.4	A	0.9691
1485	6.735	1.715	A	0.9691
1478	6.766	15.21	A	0.9691
1473	6.788	4.942	A	0.9691
1457	6.861	0.18	A	0.9691
1454	6.878	11.12	A	0.9691
1448	6.906	5.529	A	0.9691
1440	6.947	56.71	A	0.9691
1436	6.965	88.96	A	0.9691
1434	6.973	22.29	A	0.9691
1429	6.998	32.16	A	0.9691
1409	7.096	0.1112	A	0.9691
1402	7.135	16.03	A	0.9691
1392	7.182	1.362	A	0.9691
1376	7.267	18.49	A	0.9691
1369	7.305	22.77	A	0.9691
1350	7.41	0.7781	A	0.9691
1345	7.435	1.545	A	0.9691
1342	7.453	0.1152	A	0.9691
1339	7.471	1.393	A	0.9691
1334	7.494	0.1634	A	0.9691
1334	7.498	0.2404	A	0.9691
1332	7.508	1.251	A	0.9691
1329	7.525	0.2149	A	0.9691
1324	7.552	0.6946	A	0.9691
1321	7.568	1.349	A	0.9691
1313	7.615	0.5549	A	0.9691
1311	7.629	0.1033	A	0.9691
1309	7.641	4.833	A	0.9691
1306	7.658	1.866	A	0.9691
1303	7.676	1.98	A	0.9691
1300	7.695	0.2897	A	0.9691
1293	7.731	6.553	A	0.9691
1287	7.77	4.356	A	0.9691
1281	7.807	0.105	A	0.9691
1271	7.868	2.103	A	0.9691
1268	7.887	0.5421	A	0.9691
1265	7.907	2.248	A	0.9691
1258	7.951	3.887	A	0.9691
1253	7.979	7.336	A	0.9691
1246	8.024	1.318	A	0.9691
1240	8.065	0.0339	A	0.9691
1235	8.095	8.248	A	0.9691
1233	8.109	3.293	A	0.9691
1218	8.207	0.9149	A	0.9691
1212	8.252	2.638	A	0.9691
1199	8.339	0.0307	A	0.9691
1196	8.362	0.1114	A	0.9691
1195	8.369	0.1248	A	0.9691
1190	8.405	0.0322	A	0.9691
1176	8.502	2.513	A	0.9691
1170	8.547	3.544	A	0.9691
1167	8.571	0.5447	A	0.9691
1153	8.676	1.283	A	0.9691
1144	8.741	0.2268	A	0.9691
1137	8.797	1.25	A	0.9691
1130	8.848	0.1997	A	0.9691
1121	8.922	8.403	A	0.9691
1117	8.953	0.7192	A	0.9691
1108	9.025	1.792	A	0.9691
1107	9.034	0.3821	A	0.9691
1105	9.05	0.5073	A	0.9691
1096	9.123	0.4972	A	0.9691
1086	9.21	0.3455	A	0.9794
1083	9.231	1.188	A	0.9691
1077	9.287	0.9056	A	0.9794
1074	9.315	1.899	A	0.9794
1069	9.354	3.869	A	0.9794
1064	9.4	2.31	A	0.9794
1047	9.55	0.6959	A	0.9794
1031	9.702	2.854	A	0.9794
1009	9.916	1.08	A	0.9794
1006	9.939	2.866	A	0.9794
999.8	10	0.9673	A	0.9794
996.5	10.04	0.3137	A	0.9794
992.1	10.08	0.2685	A	0.9794
958.9	10.43	0.0002	A	0.9794
958.6	10.43	0.0047	A	0.9794
953.1	10.49	0.0048	A	0.9794
944.7	10.59	0.5624	A	0.9794
941.3	10.62	0.4823	A	0.9794
940.4	10.63	0.1758	A	0.9794
936.6	10.68	0.3619	A	0.9794
936.1	10.68	0.2596	A	0.9794
920.2	10.87	1.441	A	0.9794
915.8	10.92	0.1109	A	0.9794
909.9	10.99	0.0859	A	0.9794
905.3	11.05	0.0454	A	0.9794
899.7	11.11	1.096	A	0.9794
880.7	11.35	0.7216	A	0.9794
874.7	11.43	0.2782	A	0.9794
873.1	11.45	2.05	A	0.9794
868.5	11.51	2.363	A	0.9794
867.1	11.53	0.1139	A	0.9794
852.8	11.73	0.7449	A	0.9794
852.2	11.73	0.0765	A	0.9794
850.7	11.75	2.585	A	0.9794
843.6	11.85	0.642	A	0.9794
836.3	11.96	18.46	A	0.9794
832.2	12.02	8.73	A	0.9794
818.6	12.22	0.2241	A	0.9794
817.5	12.23	0.4853	A	0.9794
812.6	12.31	7.506	A	0.9794
809.4	12.35	21.25	A	0.9794
805.9	12.41	9.909	A	0.9794
796.6	12.55	3.215	A	0.9794
791.7	12.63	6.963	A	0.9794
790.1	12.66	23.79	A	0.9794
784.5	12.75	46.75	A	0.9794
780.5	12.81	1.401	A	0.9794
775.8	12.89	0.1186	A	0.9794
771.6	12.96	0.6404	A	0.9794
767.6	13.03	1.203	A	0.9794
761.2	13.14	0.3993	A	0.9794
757	13.21	9.71	A	0.9794
754.1	13.26	56.38	A	0.9794
753.3	13.27	95.26	A	0.9794
753.2	13.28	3.624	A	0.9794
744.6	13.43	1.369	A	0.9794
738.4	13.54	7.297	A	0.9794
731	13.68	0.0958	A	0.9794
723.8	13.82	0.4368	A	0.9794
713.3	14.02	13.54	A	0.9794
709.4	14.1	2.419	A	0.9794
705.9	14.17	1.272	A	0.9794
703	14.22	4.557	A	0.9794
697.7	14.33	0.7182	A	0.9794
695	14.39	0.3151	A	0.9794
693.1	14.43	0.3086	A	0.9794
692.1	14.45	1.169	A	0.9794
676	14.79	0.4281	A	0.9794
669.9	14.93	2.646	A	0.9794
659.5	15.16	0.5783	A	0.9794
651.4	15.35	0.1098	A	0.9794
636.1	15.72	5.775	A	0.9794
630.3	15.86	0.7532	A	0.9794
627.7	15.93	0.0086	A	0.9794
625.8	15.98	1.019	A	0.9794
622.7	16.06	1.84	A	0.9794
619.9	16.13	2.397	A	0.9794
611.3	16.36	1.545	A	0.9794
608.2	16.44	0.6173	A	0.9794
603.8	16.56	3.099	A	0.9794
599.5	16.68	0.0111	A	0.9794
588.1	17.01	0.1767	A	0.9794
567.7	17.61	1.41	A	0.9794
566	17.67	26.15	A	0.9794
554.7	18.03	0.4655	A	0.9794
554.1	18.05	2.974	A	0.9794
551.9	18.12	1.688	A	0.9794
548.9	18.22	3.078	A	0.9794
538.2	18.58	1.34	A	0.9794
516	19.38	8.845	A	0.9794
508.7	19.66	0.8883	A	0.9794
504.6	19.82	1.792	A	0.9794
501.1	19.96	1.486	A	0.9794
493.8	20.25	4.534	A	0.9794
485.9	20.58	0.0832	A	0.9794
475.8	21.02	0.1349	A	0.9794
463.3	21.58	0.6621	A	0.9794
458.9	21.79	2.909	A	0.9794
453	22.07	0.0813	A	0.9794
440.1	22.72	0.4715	A	0.9794
438.7	22.8	0.5479	A	0.9794
438	22.83	0.7635	A	0.9794
428.1	23.36	0.5293	A	0.9794
420.9	23.76	2.258	A	0.9794
417.8	23.94	0.4393	A	0.9794
410.8	24.34	0.1262	A	0.9794
407.1	24.56	0.2888	A	0.9794
404.8	24.7	0.8479	A	0.9794
395.7	25.27	0.337	A	0.9794
392.8	25.46	1.957	A	0.9794
377	26.53	0.5212	A	0.9794
367.7	27.19	0.3123	A	0.9794
343.4	29.12	0.4519	A	0.9794
338.3	29.56	0.026	A	0.9794
324.9	30.78	0.1245	A	0.9794
322.3	31.02	0.0926	A	0.9794
308.6	32.4	0.0186	A	0.9794
283.3	35.29	0.2414	A	0.9794
280.1	35.7	0.1431	A	0.9794
275.4	36.32	0.1972	A	0.9794
270.9	36.91	0.0404	A	0.9794
252.9	39.55	0.1282	A	0.9794
233.4	42.85	0.3074	A	0.9794
210.5	47.5	1.807	A	0.9794
191.7	52.17	0.066	A	0.9794
189.2	52.86	0.0397	A	0.9794
181.4	55.12	0.0242	A	0.9794
176.9	56.54	0.071	A	0.9794
147.2	67.93	0.1103	A	0.9794
135.9	73.59	0.025	A	0.9794
130.9	76.41	0.0224	A	0.9794
130.1	76.89	0.0592	A	0.9794
124.9	80.05	0.0537	A	0.9794
111.6	89.57	1.139	A	0.9794
105.1	95.12	0.7155	A	0.9794
86.05	116.2	0.0233	A	0.9794
76.62	130.5	1.174	A	0.9794
71.26	140.3	0.012	A	0.9794
70.04	142.8	0.1399	A	0.9794
64.74	154.5	0.0106	A	0.9794
41.32	242	0.0116	A	0.9794
38.38	260.5	0.0086	A	0.9794
23.3	429.2	0.0072	A	0.9794
17.53	570.5	0.0095	A	0.9794
13.04	766.8	0.0088	A	0.9794
7.978	1253	0.0018	A	0.9794
7.262	1377	0.0068	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