NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.182	18.07	A	0.9597
3141	3.184	18.9	A	0.9597
3137	3.188	9.061	A	0.9597
3134	3.191	3.444	A	0.9597
3132	3.193	14.75	A	0.9597
3130	3.195	6.693	A	0.9597
3128	3.197	17.05	A	0.9597
3127	3.198	3.816	A	0.9597
3124	3.201	3.793	A	0.9597
3117	3.208	0.7006	A	0.9597
3117	3.208	0.5344	A	0.9597
3112	3.214	2.048	A	0.9597
3111	3.215	1.641	A	0.9597
3109	3.216	1.646	A	0.9597
3109	3.216	0.5306	A	0.9597
3107	3.218	0.6908	A	0.9597
3107	3.219	5.239	A	0.9597
3102	3.223	3.109	A	0.9597
3094	3.232	3.821	A	0.9597
3092	3.234	3.842	A	0.9597
3092	3.234	3.934	A	0.9597
3090	3.236	5.601	A	0.9597
3087	3.24	1.522	A	0.9597
3083	3.244	0.3323	A	0.9597
1615	6.192	73.96	A	0.9691
1612	6.204	10.8	A	0.9691
1607	6.222	132	A	0.9691
1601	6.244	130.8	A	0.9691
1596	6.266	516	A	0.9691
1593	6.276	257.5	A	0.9691
1591	6.287	12.69	A	0.9691
1585	6.311	210.6	A	0.9691
1580	6.329	289.8	A	0.9691
1575	6.351	96.38	A	0.9691
1573	6.358	281.3	A	0.9691
1571	6.366	763.4	A	0.9691
1560	6.411	4.005	A	0.9691
1555	6.43	41.67	A	0.9691
1539	6.496	97.22	A	0.9691
1538	6.501	6.03	A	0.9691
1537	6.504	0.4784	A	0.9691
1533	6.523	25.54	A	0.9691
1529	6.542	5.758	A	0.9691
1521	6.576	38.04	A	0.9691
1510	6.624	12.17	A	0.9691
1507	6.635	39.35	A	0.9691
1507	6.638	36.46	A	0.9691
1494	6.692	20.18	A	0.9691
1482	6.746	25.62	A	0.9691
1475	6.778	17.05	A	0.9691
1475	6.78	25.81	A	0.9691
1468	6.812	2.731	A	0.9691
1463	6.835	49.2	A	0.9691
1461	6.847	0.7575	A	0.9691
1454	6.879	3.966	A	0.9691
1448	6.907	38.57	A	0.9691
1437	6.958	0.8582	A	0.9691
1430	6.993	20.82	A	0.9691
1428	7.004	15.78	A	0.9691
1418	7.051	15.28	A	0.9691
1417	7.056	18.85	A	0.9691
1411	7.087	86.6	A	0.9691
1411	7.088	0.9524	A	0.9691
1399	7.148	6.226	A	0.9691
1397	7.16	0.5036	A	0.9691
1388	7.204	24.71	A	0.9691
1384	7.228	14.78	A	0.9691
1378	7.259	5.256	A	0.9691
1374	7.276	6.872	A	0.9691
1366	7.32	100	A	0.9691
1364	7.332	49.35	A	0.9691
1363	7.337	29.18	A	0.9691
1358	7.363	18.25	A	0.9691
1352	7.399	25.95	A	0.9691
1351	7.402	12.16	A	0.9691
1345	7.437	115.2	A	0.9691
1342	7.45	3.438	A	0.9691
1341	7.455	54.68	A	0.9691
1340	7.465	12.49	A	0.9691
1333	7.5	256.4	A	0.9691
1330	7.521	108.9	A	0.9691
1326	7.541	153	A	0.9691
1325	7.547	385.3	A	0.9691
1317	7.593	5.534	A	0.9691
1311	7.628	494.4	A	0.9691
1304	7.67	22.26	A	0.9691
1295	7.723	186.5	A	0.9691
1283	7.797	56.45	A	0.9691
1281	7.806	535.6	A	0.9691
1279	7.819	273	A	0.9691
1272	7.861	233.4	A	0.9691
1267	7.894	251.4	A	0.9691
1256	7.96	101.3	A	0.9691
1250	8	31.45	A	0.9691
1241	8.057	187.3	A	0.9691
1239	8.072	510.2	A	0.9691
1230	8.129	145	A	0.9691
1226	8.157	50.28	A	0.9691
1222	8.186	15.06	A	0.9691
1220	8.197	1.417	A	0.9691
1210	8.265	19.49	A	0.9691
1200	8.334	4.11	A	0.9691
1198	8.35	0.4205	A	0.9691
1184	8.449	3.244	A	0.9691
1179	8.48	7.793	A	0.9691
1172	8.534	14.14	A	0.9691
1168	8.559	20.01	A	0.9691
1159	8.627	1.177	A	0.9691
1148	8.713	28.93	A	0.9691
1144	8.74	23.57	A	0.9691
1127	8.873	37.99	A	0.9691
1118	8.942	16.42	A	0.9691
1115	8.97	12.38	A	0.9691
1098	9.105	1.487	A	0.9691
1096	9.12	11.97	A	0.9691
1090	9.175	27.62	A	0.9691
1086	9.206	35.69	A	0.9794
1083	9.235	26.99	A	0.9691
1077	9.289	63.66	A	0.9794
1071	9.333	0.3517	A	0.9794
1054	9.49	17.86	A	0.9794
1052	9.503	20.15	A	0.9794
999.2	10.01	10.68	A	0.9794
995.2	10.05	1.014	A	0.9794
991.9	10.08	0.0347	A	0.9794
984.1	10.16	0.1564	A	0.9794
982.4	10.18	2.117	A	0.9794
979.8	10.21	100.7	A	0.9794
979.1	10.21	0.0313	A	0.9794
977.1	10.23	0.0136	A	0.9794
974.2	10.27	0.0689	A	0.9794
957.7	10.44	0.1002	A	0.9794
952.4	10.5	0.0048	A	0.9794
945.2	10.58	5.223	A	0.9794
944.1	10.59	0.0279	A	0.9794
940	10.64	0.1216	A	0.9794
935.2	10.69	4.97	A	0.9794
926.2	10.8	0.0106	A	0.9794
907.9	11.01	0.0354	A	0.9794
905.6	11.04	0.3446	A	0.9794
900.2	11.11	0.1428	A	0.9794
893.5	11.19	0.4335	A	0.9794
888.2	11.26	0.0176	A	0.9794
876.9	11.4	7.976	A	0.9794
866.6	11.54	1.905	A	0.9794
860.9	11.62	32.42	A	0.9794
854.6	11.7	0.1	A	0.9794
839.3	11.91	35.17	A	0.9794
823.8	12.14	12.44	A	0.9794
819	12.21	8.884	A	0.9794
815.7	12.26	3.648	A	0.9794
812.5	12.31	1.29	A	0.9794
809.2	12.36	2.374	A	0.9794
807.6	12.38	26.69	A	0.9794
805.5	12.41	3.047	A	0.9794
804.7	12.43	3.919	A	0.9794
797.2	12.54	20.79	A	0.9794
792.9	12.61	3.592	A	0.9794
786.1	12.72	145	A	0.9794
784.6	12.75	11.88	A	0.9794
766.4	13.05	10.48	A	0.9794
760.4	13.15	67.76	A	0.9794
742.5	13.47	2.709	A	0.9794
739.5	13.52	10.19	A	0.9794
729.5	13.71	3.282	A	0.9794
727.2	13.75	0.3271	A	0.9794
715.4	13.98	0.7354	A	0.9794
712.1	14.04	0.0391	A	0.9794
710.5	14.08	0.8182	A	0.9794
709.1	14.1	1.725	A	0.9794
704	14.2	4.656	A	0.9794
699.5	14.3	0.6982	A	0.9794
699.3	14.3	2.125	A	0.9794
698.8	14.31	0.0282	A	0.9794
691.6	14.46	0.5847	A	0.9794
690.1	14.49	2.216	A	0.9794
667.6	14.98	40.02	A	0.9794
661.5	15.12	0.2171	A	0.9794
649.4	15.4	26.08	A	0.9794
648.7	15.41	2.13	A	0.9794
645.5	15.49	0.029	A	0.9794
643.5	15.54	31.92	A	0.9794
636	15.72	0.0867	A	0.9794
626.5	15.96	0.0448	A	0.9794
623.4	16.04	6.16	A	0.9794
619.1	16.15	0.304	A	0.9794
615.8	16.24	0.0128	A	0.9794
609.5	16.41	0.7799	A	0.9794
608.2	16.44	14.92	A	0.9794
605.7	16.51	3.808	A	0.9794
601.9	16.61	0.0286	A	0.9794
601.1	16.63	2.803	A	0.9794
597.1	16.75	0.0709	A	0.9794
591.8	16.9	0.0787	A	0.9794
583.7	17.13	0.2972	A	0.9794
569.3	17.56	5.975	A	0.9794
567.3	17.63	0.1506	A	0.9794
562.5	17.78	25.22	A	0.9794
557.9	17.93	1.727	A	0.9794
556.2	17.98	0.4205	A	0.9794
551.2	18.14	2.174	A	0.9794
547.9	18.25	0.3674	A	0.9794
540.7	18.5	0.3395	A	0.9794
537.3	18.61	3.302	A	0.9794
534.7	18.7	3.476	A	0.9794
528	18.94	2.8	A	0.9794
526.5	18.99	0.7634	A	0.9794
515.3	19.41	0.2865	A	0.9794
506.8	19.73	1.639	A	0.9794
502.5	19.9	1.981	A	0.9794
491.6	20.34	0.8311	A	0.9794
486.6	20.55	1.783	A	0.9794
478.2	20.91	0.2591	A	0.9794
472.6	21.16	0.1979	A	0.9794
462.7	21.61	0.1661	A	0.9794
460.7	21.71	0.0258	A	0.9794
451.7	22.14	0.103	A	0.9794
450.7	22.19	2.579	A	0.9794
446.7	22.38	1.568	A	0.9794
431.4	23.18	5.745	A	0.9794
415.6	24.06	0.1375	A	0.9794
414.9	24.1	0.9934	A	0.9794
410.5	24.36	0.0771	A	0.9794
390.9	25.58	4.079	A	0.9794
385.2	25.96	0.037	A	0.9794
384.1	26.03	0.2855	A	0.9794
380	26.32	0.0209	A	0.9794
354	28.25	0.8236	A	0.9794
352	28.41	0.0244	A	0.9794
349.2	28.64	3.046	A	0.9794
331.5	30.16	4.887	A	0.9794
325.5	30.72	0.2033	A	0.9794
322.6	31	0.3785	A	0.9794
322	31.06	0.2484	A	0.9794
299.1	33.43	6.15	A	0.9794
295.4	33.86	7.205	A	0.9794
295	33.9	0.8433	A	0.9794
292.3	34.21	0.1256	A	0.9794
278.5	35.9	1.538	A	0.9794
275.7	36.27	1.58	A	0.9794
265.2	37.71	0.0909	A	0.9794
262.4	38.11	0.5223	A	0.9794
243.6	41.05	1.234	A	0.9794
227.2	44.02	0.5056	A	0.9794
209.8	47.67	0.8234	A	0.9794
197.5	50.63	0.3667	A	0.9794
196.7	50.84	0.2312	A	0.9794
191.8	52.13	0.7006	A	0.9794
160	62.49	0.6095	A	0.9794
134.2	74.54	1.076	A	0.9794
132.8	75.31	6.358	A	0.9794
127.4	78.49	0.4291	A	0.9794
120.6	82.95	0.1121	A	0.9794
116.4	85.95	0.4141	A	0.9794
106.9	93.55	0.0045	A	0.9794
100	100	0.0068	A	0.9794
70.78	141.3	0.3299	A	0.9794
69.06	144.8	4.469	A	0.9794
35.48	281.8	0.001	A	0.9794
30.11	332.1	0.4633	A	0.9794
25.88	386.3	0.0208	A	0.9794
17.49	571.8	0.0851	A	0.9794
9.275	1078	0.0318	A	0.9794
6.303	1587	0.0005	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