NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.175	0.7473	A	0.9597
3147	3.177	5.405	A	0.9597
3136	3.188	9.669	A	0.9597
3133	3.192	1.949	A	0.9597
3133	3.192	34.19	A	0.9597
3132	3.193	14.53	A	0.9597
3128	3.197	18.86	A	0.9597
3127	3.198	8.582	A	0.9597
3116	3.21	0.0009	A	0.9597
3115	3.211	0.7045	A	0.9597
3112	3.213	6.027	A	0.9597
3111	3.214	3.144	A	0.9597
3110	3.216	2.6	A	0.9597
3109	3.216	6.148	A	0.9597
3109	3.217	1.972	A	0.9597
3106	3.219	1.87	A	0.9597
3105	3.221	2.822	A	0.9597
3097	3.229	3.227	A	0.9597
3094	3.232	5.173	A	0.9597
3093	3.233	3.438	A	0.9597
3092	3.234	1.685	A	0.9597
3092	3.234	0.1056	A	0.9597
3091	3.236	1.791	A	0.9597
3088	3.239	3.38	A	0.9597
3086	3.241	0.1765	A	0.9597
3083	3.244	0.3458	A	0.9597
1602	6.241	26.38	A	0.9691
1600	6.25	26.38	A	0.9691
1595	6.27	52.72	A	0.9691
1593	6.278	34.08	A	0.9691
1582	6.319	12.27	A	0.9691
1580	6.329	538.8	A	0.9691
1570	6.368	128.9	A	0.9691
1562	6.401	15	A	0.9691
1554	6.433	192.3	A	0.9691
1551	6.446	77.57	A	0.9691
1550	6.454	1209	A	0.9691
1545	6.474	87.46	A	0.9691
1542	6.485	50.29	A	0.9691
1528	6.544	234.6	A	0.9691
1518	6.586	9.893	A	0.9691
1507	6.634	173.1	A	0.9691
1498	6.677	21.46	A	0.9691
1496	6.683	16.02	A	0.9691
1493	6.7	68.85	A	0.9691
1488	6.722	104.5	A	0.9691
1481	6.751	1.992	A	0.9691
1476	6.774	17.28	A	0.9691
1474	6.783	93.38	A	0.9691
1467	6.819	261.2	A	0.9691
1458	6.858	360.7	A	0.9691
1454	6.877	76.71	A	0.9691
1447	6.911	72.78	A	0.9691
1440	6.945	79.36	A	0.9691
1436	6.963	176.2	A	0.9691
1426	7.012	15.2	A	0.9691
1424	7.024	54.36	A	0.9691
1413	7.077	26.11	A	0.9691
1403	7.126	40.74	A	0.9691
1390	7.192	33.9	A	0.9691
1378	7.254	17.22	A	0.9691
1374	7.277	69.09	A	0.9691
1356	7.374	152.7	A	0.9691
1355	7.378	31.5	A	0.9691
1349	7.41	1.31	A	0.9691
1347	7.421	23.82	A	0.9691
1346	7.427	80.86	A	0.9691
1342	7.453	296.1	A	0.9691
1336	7.485	38.02	A	0.9691
1327	7.536	109.7	A	0.9691
1324	7.552	233.3	A	0.9691
1323	7.559	637	A	0.9691
1321	7.569	448.5	A	0.9691
1316	7.6	223.1	A	0.9691
1307	7.653	50.23	A	0.9691
1297	7.71	63.72	A	0.9691
1291	7.744	393.7	A	0.9691
1287	7.771	80.45	A	0.9691
1282	7.802	81.76	A	0.9691
1271	7.87	123.8	A	0.9691
1258	7.946	197.9	A	0.9691
1257	7.955	4.027	A	0.9691
1250	7.999	44.8	A	0.9691
1246	8.023	121.4	A	0.9691
1245	8.032	569.3	A	0.9691
1235	8.098	37.81	A	0.9691
1231	8.123	42.49	A	0.9691
1214	8.236	1.627	A	0.9691
1205	8.296	70.93	A	0.9691
1202	8.32	46.26	A	0.9691
1196	8.361	18.35	A	0.9691
1183	8.454	28.63	A	0.9691
1180	8.477	76.29	A	0.9691
1175	8.513	30.74	A	0.9691
1169	8.557	25.17	A	0.9691
1151	8.688	5.865	A	0.9691
1148	8.712	13.92	A	0.9691
1133	8.823	0.4306	A	0.9691
1124	8.898	5.884	A	0.9691
1112	8.996	23.72	A	0.9691
1111	9.002	7.144	A	0.9691
1109	9.019	26.4	A	0.9691
1098	9.109	41.92	A	0.9691
1088	9.187	3.025	A	0.9691
1083	9.236	24.29	A	0.9794
1080	9.263	85.9	A	0.9691
1075	9.306	25.54	A	0.9794
1059	9.445	13.19	A	0.9794
1057	9.464	11.72	A	0.9794
1044	9.582	121	A	0.9794
1021	9.799	59.26	A	0.9794
997.2	10.03	13.2	A	0.9794
994	10.06	0.0211	A	0.9794
992.7	10.07	47.89	A	0.9794
989.8	10.1	0.2342	A	0.9794
986.7	10.13	30.51	A	0.9794
980.8	10.2	0.6695	A	0.9794
980.4	10.2	26.25	A	0.9794
976.4	10.24	0.2075	A	0.9794
971.8	10.29	0.0061	A	0.9794
970.8	10.3	0.1103	A	0.9794
966.5	10.35	0.018	A	0.9794
945.6	10.58	0.3443	A	0.9794
942.1	10.61	0.4912	A	0.9794
933.2	10.72	22.6	A	0.9794
912.4	10.96	0.0372	A	0.9794
905.8	11.04	0.0655	A	0.9794
900.7	11.1	0.1229	A	0.9794
898.3	11.13	0.252	A	0.9794
895.8	11.16	0.1352	A	0.9794
872.8	11.46	3.056	A	0.9794
867.5	11.53	17.16	A	0.9794
859	11.64	2.51	A	0.9794
854.8	11.7	4.032	A	0.9794
853	11.72	4.55	A	0.9794
849.2	11.78	21.46	A	0.9794
838.7	11.92	2.936	A	0.9794
831.9	12.02	14.81	A	0.9794
813	12.3	7.939	A	0.9794
809.2	12.36	0.6774	A	0.9794
805.5	12.41	83.4	A	0.9794
800	12.5	1.204	A	0.9794
794.4	12.59	21.73	A	0.9794
789.9	12.66	80.05	A	0.9794
785.1	12.74	71.44	A	0.9794
780.8	12.81	127.6	A	0.9794
772.3	12.95	26.07	A	0.9794
759.7	13.16	41.87	A	0.9794
756.5	13.22	85.5	A	0.9794
748	13.37	0.662	A	0.9794
742.7	13.46	10.44	A	0.9794
739.1	13.53	23.3	A	0.9794
733.9	13.63	160	A	0.9794
730.2	13.69	8.673	A	0.9794
720.4	13.88	16.85	A	0.9794
717.3	13.94	2.757	A	0.9794
715.1	13.98	2.302	A	0.9794
711.3	14.06	8.387	A	0.9794
710.4	14.08	18.67	A	0.9794
699.5	14.29	0.9947	A	0.9794
688.9	14.52	28.16	A	0.9794
684	14.62	5.783	A	0.9794
675.7	14.8	10.69	A	0.9794
656	15.24	26.41	A	0.9794
651	15.36	1.627	A	0.9794
647.3	15.45	18.66	A	0.9794
640.4	15.62	1.152	A	0.9794
635.2	15.74	0.2104	A	0.9794
623.8	16.03	69.58	A	0.9794
613.2	16.31	14.64	A	0.9794
612	16.34	9.988	A	0.9794
607.9	16.45	1.731	A	0.9794
604.7	16.54	1.785	A	0.9794
599.9	16.67	1.897	A	0.9794
586.2	17.06	0.6502	A	0.9794
584.3	17.12	0.7351	A	0.9794
570.9	17.52	3.92	A	0.9794
563	17.76	0.5777	A	0.9794
555.6	18	2.032	A	0.9794
544.2	18.38	1.878	A	0.9794
537.8	18.6	2.063	A	0.9794
517.7	19.32	0.0797	A	0.9794
514.7	19.43	3.599	A	0.9794
512.5	19.51	1.991	A	0.9794
505.2	19.79	0.4981	A	0.9794
496.5	20.14	1.541	A	0.9794
490.5	20.39	2.437	A	0.9794
480	20.83	2.759	A	0.9794
471.5	21.21	0.1673	A	0.9794
464.1	21.55	4.868	A	0.9794
457.8	21.84	0.7689	A	0.9794
457.1	21.88	7.748	A	0.9794
446.4	22.4	0.1245	A	0.9794
443.7	22.54	2.4	A	0.9794
437.3	22.87	1.188	A	0.9794
419.8	23.82	0.4555	A	0.9794
412.8	24.23	0.998	A	0.9794
407	24.57	0.2988	A	0.9794
395.8	25.27	0.2513	A	0.9794
388.6	25.73	19	A	0.9794
381.4	26.22	7.528	A	0.9794
365.9	27.33	0.6121	A	0.9794
345.6	28.94	16.38	A	0.9794
338.4	29.55	0.5836	A	0.9794
317.5	31.5	1.375	A	0.9794
311.7	32.08	0.8027	A	0.9794
309.6	32.3	4.333	A	0.9794
301.9	33.13	3.533	A	0.9794
296.7	33.7	2.104	A	0.9794
292.9	34.14	8.59	A	0.9794
265.4	37.68	2.221	A	0.9794
264.4	37.82	1.195	A	0.9794
250.1	39.98	0.2422	A	0.9794
223.9	44.66	3.945	A	0.9794
205.5	48.67	0.5901	A	0.9794
190.9	52.39	0.7821	A	0.9794
182.5	54.79	0.3233	A	0.9794
161.6	61.89	3.341	A	0.9794
158.7	63.02	2.876	A	0.9794
136.6	73.19	1.183	A	0.9794
128.9	77.6	2.212	A	0.9794
121.2	82.54	0.4397	A	0.9794
114.4	87.41	1.201	A	0.9794
110.3	90.65	0.2133	A	0.9794
108.8	91.9	1.532	A	0.9794
86	116.3	0.8076	A	0.9794
65.14	153.5	0.5068	A	0.9794
60.64	164.9	0.0079	A	0.9794
53.29	187.7	0.5145	A	0.9794
43.46	230.1	1.152	A	0.9794
26.68	374.9	0.0477	A	0.9794
16.48	606.9	0.0867	A	0.9794
10.11	988.7	0.1383	A	0.9794
7.066	1415	0.0886	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