NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	12.71	A	0.9597
3143	3.181	14.73	A	0.9597
3114	3.211	56.22	A	0.9597
3110	3.216	38.64	A	0.9597
3109	3.216	40.18	A	0.9597
3106	3.219	2.626	A	0.9597
3098	3.227	9.487	A	0.9597
3096	3.23	4.205	A	0.9597
3094	3.232	26.12	A	0.9597
3093	3.233	1.29	A	0.9597
3092	3.234	13.82	A	0.9597
3089	3.237	4.921	A	0.9597
3089	3.237	6.616	A	0.9597
3083	3.243	1.08	A	0.9597
3073	3.254	31.24	A	0.9597
3073	3.254	25.83	A	0.9597
3073	3.254	55.69	A	0.9597
3063	3.265	15.67	A	0.9597
3063	3.265	24.76	A	0.9597
3059	3.269	1.871	A	0.9597
3059	3.269	0.6429	A	0.9597
3059	3.269	0.4893	A	0.9597
1616	6.19	0.2948	A	0.9691
1615	6.192	1.223	A	0.9691
1615	6.193	0.3245	A	0.9691
1606	6.225	5.602	A	0.9691
1602	6.24	10.72	A	0.9691
1601	6.244	11.4	A	0.9691
1601	6.248	6.211	A	0.9691
1594	6.272	0.478	A	0.9691
1591	6.286	2.869	A	0.9691
1584	6.312	2.545	A	0.9691
1580	6.329	0.8853	A	0.9691
1579	6.332	0.0603	A	0.9691
1561	6.405	0.5377	A	0.9691
1545	6.473	2.075	A	0.9691
1533	6.525	9.795	A	0.9691
1530	6.538	9.723	A	0.9691
1504	6.651	2.904	A	0.9691
1497	6.679	10.87	A	0.9691
1488	6.72	2.644	A	0.9691
1484	6.737	3.718	A	0.9691
1473	6.787	9.367	A	0.9691
1467	6.817	14.59	A	0.9691
1464	6.832	11.05	A	0.9691
1456	6.867	3.317	A	0.9691
1453	6.883	8.086	A	0.9691
1433	6.978	13.53	A	0.9691
1425	7.017	1.519	A	0.9691
1415	7.067	14.33	A	0.9691
1409	7.095	4.664	A	0.9691
1386	7.216	19.12	A	0.9691
1377	7.263	16.27	A	0.9691
1373	7.282	7.468	A	0.9691
1365	7.324	3.493	A	0.9691
1364	7.334	16.92	A	0.9691
1361	7.35	5.958	A	0.9691
1350	7.41	5.009	A	0.9691
1335	7.488	0.5941	A	0.9691
1333	7.503	0.0666	A	0.9691
1332	7.507	3.977	A	0.9691
1330	7.517	2.837	A	0.9691
1326	7.543	4.648	A	0.9691
1315	7.605	0.5936	A	0.9691
1308	7.646	0.4148	A	0.9691
1305	7.665	0.9097	A	0.9691
1301	7.684	1.442	A	0.9691
1282	7.797	0.8681	A	0.9691
1278	7.822	3.213	A	0.9691
1266	7.9	0.4757	A	0.9691
1259	7.943	2.681	A	0.9691
1255	7.965	1.399	A	0.9691
1253	7.983	0.3294	A	0.9691
1250	7.998	6.473	A	0.9691
1242	8.052	0.7444	A	0.9691
1221	8.188	0.0101	A	0.9691
1213	8.243	0.2368	A	0.9691
1208	8.276	0.7404	A	0.9691
1192	8.388	0.3724	A	0.9691
1183	8.452	3.788	A	0.9691
1177	8.499	2.632	A	0.9691
1170	8.543	1.64	A	0.9691
1168	8.561	1.639	A	0.9691
1162	8.603	0.0148	A	0.9691
1140	8.771	0.8085	A	0.9691
1133	8.827	0.0213	A	0.9691
1131	8.842	1.623	A	0.9691
1116	8.964	0.819	A	0.9691
1110	9.008	2.201	A	0.9691
1089	9.182	1.558	A	0.9691
1088	9.193	3.261	A	0.9794
1085	9.221	1.087	A	0.9691
1073	9.323	3.856	A	0.9794
1070	9.348	5.63	A	0.9794
1063	9.408	1.969	A	0.9794
1055	9.478	0.4015	A	0.9794
1045	9.57	0.0793	A	0.9794
1007	9.928	0.8056	A	0.9794
1006	9.94	3.486	A	0.9794
990.6	10.1	0.0069	A	0.9794
957.1	10.45	0.004	A	0.9794
956.3	10.46	0.0034	A	0.9794
955.9	10.46	0.0055	A	0.9794
940.1	10.64	0.3034	A	0.9794
938.6	10.65	0.3575	A	0.9794
920	10.87	1.211	A	0.9794
914.9	10.93	0.0441	A	0.9794
913.1	10.95	0.5633	A	0.9794
912.3	10.96	0.6123	A	0.9794
908.3	11.01	0.0803	A	0.9794
898.5	11.13	0.5622	A	0.9794
892	11.21	0.4627	A	0.9794
870	11.49	0.5286	A	0.9794
863.2	11.58	0.0274	A	0.9794
849.9	11.77	0.3181	A	0.9794
846.6	11.81	0.5033	A	0.9794
844.2	11.85	3.133	A	0.9794
843.8	11.85	0.3475	A	0.9794
831.7	12.02	0.5523	A	0.9794
815.2	12.27	5.179	A	0.9794
810.1	12.34	3.49	A	0.9794
801.7	12.47	3.811	A	0.9794
798	12.53	0.7974	A	0.9794
790.6	12.65	28.5	A	0.9794
790.2	12.66	58.45	A	0.9794
779.1	12.84	0.542	A	0.9794
771.3	12.97	0.3138	A	0.9794
756.1	13.23	24.68	A	0.9794
753.4	13.27	35.04	A	0.9794
752.6	13.29	24.45	A	0.9794
750	13.33	32.48	A	0.9794
747.6	13.38	10	A	0.9794
741.4	13.49	7.305	A	0.9794
736.5	13.58	11.55	A	0.9794
730.1	13.7	2.991	A	0.9794
725.7	13.78	0.8947	A	0.9794
713.5	14.02	0.5285	A	0.9794
706.8	14.15	0.3479	A	0.9794
700.2	14.28	0.0759	A	0.9794
694.7	14.39	1.267	A	0.9794
684.7	14.6	1.633	A	0.9794
669.8	14.93	0.0539	A	0.9794
666.4	15.01	0.9682	A	0.9794
663.8	15.06	0.2262	A	0.9794
659.4	15.17	6.857	A	0.9794
640.4	15.62	7.138	A	0.9794
635.8	15.73	0.1469	A	0.9794
629.9	15.88	0.6963	A	0.9794
623.6	16.04	2.036	A	0.9794
613.4	16.3	1.049	A	0.9794
612.5	16.33	2.719	A	0.9794
610.1	16.39	3.563	A	0.9794
598.1	16.72	0.4214	A	0.9794
587.5	17.02	2.712	A	0.9794
582.7	17.16	0.8235	A	0.9794
572.3	17.47	0.143	A	0.9794
556	17.98	0.7936	A	0.9794
549.1	18.21	9.388	A	0.9794
546.1	18.31	1.804	A	0.9794
538.9	18.56	0.6685	A	0.9794
534.3	18.72	0.8028	A	0.9794
527.1	18.97	2.789	A	0.9794
520.2	19.22	2.418	A	0.9794
500.2	19.99	0.0122	A	0.9794
498.9	20.04	1.958	A	0.9794
481.4	20.77	0.7532	A	0.9794
472.8	21.15	0.4463	A	0.9794
467.3	21.4	0.2925	A	0.9794
458.1	21.83	2.998	A	0.9794
443.8	22.53	0.0153	A	0.9794
441.8	22.64	0.1333	A	0.9794
435.1	22.98	0.5023	A	0.9794
429.9	23.26	0.4198	A	0.9794
409.5	24.42	0.1355	A	0.9794
385	25.98	0.0583	A	0.9794
372.3	26.86	0.0528	A	0.9794
367.9	27.18	0.0427	A	0.9794
343.1	29.15	0.0113	A	0.9794
340.2	29.39	0.0213	A	0.9794
328.8	30.41	1.012	A	0.9794
306.4	32.64	0.2109	A	0.9794
298.9	33.46	0.0115	A	0.9794
294.3	33.98	0.0083	A	0.9794
278.8	35.87	0.2341	A	0.9794
276.8	36.13	0.1268	A	0.9794
260.4	38.4	0.0745	A	0.9794
235	42.56	0.2331	A	0.9794
231	43.29	0.9597	A	0.9794
221.2	45.21	0.2173	A	0.9794
178.5	56.04	0.0134	A	0.9794
168.7	59.28	0.0705	A	0.9794
158.4	63.13	0.2034	A	0.9794
140.5	71.18	0.247	A	0.9794
132.1	75.67	0.2751	A	0.9794
127.8	78.24	0.175	A	0.9794
111.3	89.85	0.006	A	0.9794
86.91	115.1	0.3088	A	0.9794
75.9	131.7	0.7034	A	0.9794
68.05	146.9	0.0015	A	0.9794
56.74	176.2	0.0031	A	0.9794
45.72	218.7	0.387	A	0.9794
27.35	365.6	0.0372	A	0.9794
10.89	918.7	0.0024	A	0.9794
7.677	1303	0.0013	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