NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.176	47.2	A	0.9597
3148	3.177	12.8	A	0.9597
3147	3.178	16.04	A	0.9597
3144	3.18	87.54	A	0.9597
3143	3.182	23.5	A	0.9597
3127	3.198	3.312	A	0.9597
3119	3.206	128.2	A	0.9597
3117	3.208	109.9	A	0.9597
3111	3.214	10.7	A	0.9597
3109	3.216	4.174	A	0.9597
3107	3.219	0.6162	A	0.9597
3103	3.222	14.99	A	0.9597
3102	3.224	8.543	A	0.9597
3100	3.225	43.33	A	0.9597
3099	3.227	9.3	A	0.9597
3099	3.227	15.85	A	0.9597
3097	3.229	12.72	A	0.9597
3096	3.23	36.44	A	0.9597
3095	3.231	13.76	A	0.9597
3092	3.235	9.678	A	0.9597
3085	3.242	29.9	A	0.9597
3084	3.243	23.41	A	0.9597
3083	3.243	71.14	A	0.9597
3082	3.245	2.348	A	0.9597
3082	3.245	18.15	A	0.9597
3081	3.246	21.36	A	0.9597
3079	3.247	5.493	A	0.9597
3072	3.255	0.621	A	0.9597
3072	3.255	1.17	A	0.9597
3071	3.257	0.5554	A	0.9597
3070	3.257	0.0453	A	0.9597
3068	3.259	0.2451	A	0.9597
1614	6.195	26.25	A	0.9691
1613	6.2	9.492	A	0.9691
1610	6.21	56.71	A	0.9691
1604	6.233	464.8	A	0.9691
1602	6.243	120.8	A	0.9691
1595	6.27	663.6	A	0.9691
1589	6.292	250.3	A	0.9691
1583	6.317	7.01	A	0.9691
1576	6.345	319.2	A	0.9691
1572	6.362	766.3	A	0.9691
1571	6.364	37.91	A	0.9691
1568	6.379	383.9	A	0.9691
1566	6.386	594.8	A	0.9691
1558	6.419	737.3	A	0.9691
1556	6.427	1293	A	0.9691
1546	6.47	145	A	0.9691
1526	6.551	999.3	A	0.9691
1514	6.603	767.1	A	0.9691
1512	6.613	4.054	A	0.9691
1504	6.647	38.61	A	0.9691
1501	6.663	33.47	A	0.9691
1494	6.695	9.739	A	0.9691
1491	6.706	48.08	A	0.9691
1486	6.73	79.16	A	0.9691
1482	6.749	75.05	A	0.9691
1464	6.83	34.69	A	0.9691
1463	6.837	27.85	A	0.9691
1456	6.867	287.5	A	0.9691
1454	6.879	53.65	A	0.9691
1450	6.898	43.25	A	0.9691
1448	6.907	44.14	A	0.9691
1445	6.918	55.6	A	0.9691
1443	6.93	18.83	A	0.9691
1437	6.961	213.4	A	0.9691
1434	6.973	1403	A	0.9691
1433	6.977	36.42	A	0.9691
1408	7.104	7.382	A	0.9691
1406	7.112	8.485	A	0.9691
1401	7.139	38.69	A	0.9691
1369	7.303	104.3	A	0.9691
1353	7.393	87.31	A	0.9691
1349	7.413	20.42	A	0.9691
1345	7.432	25.14	A	0.9691
1339	7.467	33.28	A	0.9691
1338	7.472	47.8	A	0.9691
1331	7.513	225.1	A	0.9691
1328	7.532	1079	A	0.9691
1326	7.543	211.5	A	0.9691
1322	7.566	1.777	A	0.9691
1320	7.573	1110	A	0.9691
1316	7.599	8.513	A	0.9691
1314	7.611	149.5	A	0.9691
1307	7.652	177.3	A	0.9691
1301	7.684	30.77	A	0.9691
1298	7.706	85.25	A	0.9691
1295	7.721	1821	A	0.9691
1288	7.762	58.98	A	0.9691
1284	7.791	57.48	A	0.9691
1278	7.825	54.8	A	0.9691
1276	7.839	516.8	A	0.9691
1264	7.912	599.5	A	0.9691
1251	7.994	1780	A	0.9691
1249	8.009	7.229	A	0.9691
1240	8.065	881.4	A	0.9691
1240	8.066	43.13	A	0.9691
1237	8.083	407.1	A	0.9691
1237	8.085	28.03	A	0.9691
1233	8.11	368.3	A	0.9691
1224	8.169	281.1	A	0.9691
1211	8.258	89.89	A	0.9691
1205	8.298	28.59	A	0.9691
1195	8.365	0.5617	A	0.9691
1192	8.393	94.29	A	0.9691
1180	8.475	73.91	A	0.9691
1179	8.481	240.1	A	0.9691
1177	8.499	0.761	A	0.9691
1171	8.539	40.75	A	0.9691
1168	8.564	5.391	A	0.9691
1162	8.603	14.08	A	0.9691
1133	8.824	6.371	A	0.9691
1132	8.833	2.516	A	0.9691
1122	8.91	24.87	A	0.9691
1118	8.948	15.01	A	0.9691
1108	9.022	27.97	A	0.9691
1107	9.033	88.85	A	0.9691
1106	9.042	1.039	A	0.9691
1092	9.161	184.3	A	0.9691
1086	9.207	2.69	A	0.9691
1076	9.294	9.9	A	0.9794
1075	9.299	36.15	A	0.9794
1071	9.335	0.9188	A	0.9794
1069	9.358	2.26	A	0.9794
1065	9.392	3.146	A	0.9794
1061	9.428	21.05	A	0.9794
1057	9.462	6.911	A	0.9794
1029	9.719	62.92	A	0.9794
1004	9.965	45.07	A	0.9794
1001	9.986	2.199	A	0.9794
997.5	10.02	120.1	A	0.9794
992.9	10.07	39.53	A	0.9794
992.2	10.08	9.389	A	0.9794
986.1	10.14	37.25	A	0.9794
975	10.26	0.0399	A	0.9794
973.3	10.27	0.0621	A	0.9794
971.4	10.29	0.0392	A	0.9794
967.2	10.34	0.0027	A	0.9794
967.1	10.34	0.0193	A	0.9794
957.8	10.44	0.1202	A	0.9794
955.4	10.47	0.1322	A	0.9794
932.1	10.73	1.393	A	0.9794
929.9	10.75	0.9983	A	0.9794
926.1	10.8	131.4	A	0.9794
926.1	10.8	6.641	A	0.9794
919.2	10.88	0.0457	A	0.9794
918.7	10.88	0.1897	A	0.9794
896.3	11.16	0.0774	A	0.9794
893.3	11.19	0.5039	A	0.9794
870.1	11.49	99.63	A	0.9794
861.2	11.61	3.093	A	0.9794
858.3	11.65	7.393	A	0.9794
857.5	11.66	0.3876	A	0.9794
856.7	11.67	0.8684	A	0.9794
854	11.71	1.117	A	0.9794
849.3	11.77	2.782	A	0.9794
845.4	11.83	4.143	A	0.9794
843.4	11.86	0.392	A	0.9794
835.5	11.97	40.54	A	0.9794
832.5	12.01	118.9	A	0.9794
828.6	12.07	36.64	A	0.9794
822.7	12.16	161.4	A	0.9794
818.1	12.22	49.44	A	0.9794
812.5	12.31	0.2017	A	0.9794
791.7	12.63	49.09	A	0.9794
784.7	12.74	54.77	A	0.9794
774.7	12.91	3.269	A	0.9794
770.1	12.98	1.839	A	0.9794
765.5	13.06	363	A	0.9794
764.6	13.08	3.425	A	0.9794
763.1	13.1	9.106	A	0.9794
762.7	13.11	1.677	A	0.9794
757.9	13.19	81.15	A	0.9794
757.1	13.21	0.7928	A	0.9794
754.7	13.25	93.78	A	0.9794
748	13.37	0.4594	A	0.9794
739.7	13.52	0.9021	A	0.9794
727	13.75	0.3082	A	0.9794
725.7	13.78	1.983	A	0.9794
722	13.85	41.12	A	0.9794
716.3	13.96	10.24	A	0.9794
710.6	14.07	16.05	A	0.9794
707.8	14.13	168.1	A	0.9794
706	14.16	10.53	A	0.9794
698.2	14.32	3.988	A	0.9794
695.8	14.37	112.2	A	0.9794
691.2	14.47	0.2204	A	0.9794
689.2	14.51	25.83	A	0.9794
683.4	14.63	0.7757	A	0.9794
675.2	14.81	3.258	A	0.9794
669.2	14.94	0.2621	A	0.9794
660.9	15.13	35.91	A	0.9794
655.3	15.26	0.694	A	0.9794
651.7	15.34	2.451	A	0.9794
649	15.41	1.453	A	0.9794
627.7	15.93	2.829	A	0.9794
622.7	16.06	42.61	A	0.9794
618	16.18	38.04	A	0.9794
617.1	16.2	9.568	A	0.9794
613	16.31	0.3386	A	0.9794
611.7	16.35	5.43	A	0.9794
599.6	16.68	1.569	A	0.9794
593.1	16.86	1.103	A	0.9794
554.6	18.03	5.657	A	0.9794
552.4	18.1	10.66	A	0.9794
549.3	18.2	0.1211	A	0.9794
546	18.31	0.1022	A	0.9794
543.1	18.41	2.222	A	0.9794
540.1	18.51	0.7878	A	0.9794
532.7	18.77	2.212	A	0.9794
530.5	18.85	0.8469	A	0.9794
527	18.97	0.1018	A	0.9794
525.5	19.03	0.7056	A	0.9794
496.6	20.13	0.9672	A	0.9794
494.4	20.22	0.5866	A	0.9794
489.3	20.44	10.74	A	0.9794
473.8	21.11	1.123	A	0.9794
453.8	22.04	0.6042	A	0.9794
446.1	22.42	0.3063	A	0.9794
437.9	22.84	3.154	A	0.9794
434.5	23.02	46.47	A	0.9794
432.8	23.11	2.923	A	0.9794
428.1	23.36	7.084	A	0.9794
426.3	23.46	1.575	A	0.9794
417.8	23.93	1.299	A	0.9794
413.6	24.18	1.384	A	0.9794
409.5	24.42	2.129	A	0.9794
406.9	24.57	2.411	A	0.9794
405.8	24.64	0.9765	A	0.9794
402.5	24.84	5.164	A	0.9794
401.8	24.89	30.18	A	0.9794
401.1	24.93	27.37	A	0.9794
389.8	25.66	1.558	A	0.9794
365.5	27.36	0.8473	A	0.9794
346.2	28.89	0.2781	A	0.9794
332.6	30.06	3.094	A	0.9794
325.2	30.75	0.1787	A	0.9794
293.1	34.12	1.623	A	0.9794
273.3	36.59	2.682	A	0.9794
268.4	37.26	0.008	A	0.9794
267.3	37.41	0.0536	A	0.9794
243.9	41	15.87	A	0.9794
236	42.36	2.704	A	0.9794
218.3	45.8	21.19	A	0.9794
214	46.73	11.05	A	0.9794
213.1	46.93	43.94	A	0.9794
190.2	52.56	2.688	A	0.9794
183.9	54.38	0.3557	A	0.9794
171	58.48	26.32	A	0.9794
154.9	64.58	0.2375	A	0.9794
139.2	71.82	0.4965	A	0.9794
130.6	76.56	0.7536	A	0.9794
129.1	77.45	0.5939	A	0.9794
127.1	78.66	0.7105	A	0.9794
123.8	80.77	0.0239	A	0.9794
105.6	94.69	0.1896	A	0.9794
90.79	110.1	0.0857	A	0.9794
75.14	133.1	0.8043	A	0.9794
70.46	141.9	1.871	A	0.9794
68.6	145.8	0.2336	A	0.9794
67.23	148.7	0.0133	A	0.9794
56.56	176.8	0.3698	A	0.9794
47.68	209.7	0.3635	A	0.9794
35.2	284.1	0.0018	A	0.9794
34.98	285.9	0.006	A	0.9794
32.27	309.9	0.1059	A	0.9794
11.16	896	0.0029	A	0.9794
9.927	1007	0.0037	A	0.9794
5.748	1740	0.0097	A	0.9794
4.217	2371	0.0045	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