NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	7.243	A	0.9597
3117	3.208	6.135	A	0.9597
3104	3.222	14.06	A	0.9597
3082	3.245	32.83	A	0.9597
3081	3.245	76.01	A	0.9597
3081	3.245	18.46	A	0.9597
3081	3.246	0.351	A	0.9597
3072	3.255	10.5	A	0.9597
3072	3.256	14.93	A	0.9597
3067	3.26	0.1597	A	0.9597
3067	3.261	2.924	A	0.9597
3066	3.261	5.31	A	0.9597
3066	3.261	1.296	A	0.9597
3064	3.264	3.572	A	0.9597
3063	3.264	17.4	A	0.9597
3063	3.265	6.777	A	0.9597
3063	3.265	2.24	A	0.9597
3062	3.266	5.294	A	0.9597
3047	3.282	7.645	A	0.9597
3033	3.297	7.783	A	0.9597
1641	6.095	14.04	A	0.9691
1619	6.177	0.007	A	0.9691
1615	6.191	7.929	A	0.9691
1608	6.218	7.784	A	0.9691
1596	6.264	19.51	A	0.9691
1596	6.265	62.64	A	0.9691
1584	6.311	985.6	A	0.9691
1579	6.333	29.71	A	0.9691
1577	6.343	80	A	0.9691
1572	6.361	110.3	A	0.9691
1561	6.407	1.111	A	0.9691
1556	6.426	1.249	A	0.9691
1550	6.453	0.06	A	0.9691
1543	6.48	20.06	A	0.9691
1514	6.606	9.37	A	0.9691
1512	6.615	3.868	A	0.9691
1504	6.647	104.6	A	0.9691
1501	6.662	25.11	A	0.9691
1491	6.706	194.4	A	0.9691
1485	6.735	35.64	A	0.9691
1474	6.786	3.418	A	0.9691
1468	6.81	1.12	A	0.9691
1466	6.822	9.678	A	0.9691
1456	6.866	11.23	A	0.9691
1456	6.867	5.63	A	0.9691
1449	6.903	23.85	A	0.9691
1446	6.917	0.459	A	0.9691
1436	6.965	4.004	A	0.9691
1432	6.984	31.84	A	0.9691
1428	7.003	1.656	A	0.9691
1420	7.042	24.74	A	0.9691
1413	7.079	1.857	A	0.9691
1408	7.1	0.6588	A	0.9691
1406	7.114	2.229	A	0.9691
1401	7.137	0.512	A	0.9691
1399	7.146	1.427	A	0.9691
1396	7.163	0.9522	A	0.9691
1392	7.184	2.342	A	0.9691
1391	7.19	3.641	A	0.9691
1389	7.199	0.0612	A	0.9691
1381	7.242	44.44	A	0.9691
1377	7.263	5.057	A	0.9691
1371	7.294	41.02	A	0.9691
1369	7.303	90.24	A	0.9691
1361	7.345	49.91	A	0.9691
1359	7.356	30.73	A	0.9691
1342	7.454	15.03	A	0.9691
1338	7.474	10.63	A	0.9691
1317	7.594	54.49	A	0.9691
1312	7.622	194.5	A	0.9691
1304	7.669	31.69	A	0.9691
1301	7.685	5.309	A	0.9691
1297	7.71	30.78	A	0.9691
1289	7.758	166.2	A	0.9691
1282	7.797	5.906	A	0.9691
1277	7.829	0.1258	A	0.9691
1274	7.848	1.411	A	0.9691
1264	7.91	32.83	A	0.9691
1260	7.937	26.61	A	0.9691
1252	7.989	374.1	A	0.9691
1243	8.048	57.13	A	0.9691
1233	8.112	38.03	A	0.9691
1222	8.186	12.92	A	0.9691
1203	8.311	9.055	A	0.9691
1195	8.371	16.23	A	0.9691
1184	8.443	46.88	A	0.9691
1181	8.469	6.718	A	0.9691
1172	8.531	18.35	A	0.9691
1166	8.573	1.525	A	0.9691
1162	8.605	43.06	A	0.9691
1155	8.661	4.858	A	0.9691
1153	8.674	0.2183	A	0.9691
1143	8.748	25.24	A	0.9691
1116	8.959	1.419	A	0.9691
1113	8.982	0.0296	A	0.9691
1096	9.126	6.702	A	0.9691
1088	9.195	2.349	A	0.9794
1083	9.23	8.13	A	0.9691
1037	9.646	1.792	A	0.9794
1029	9.719	1.427	A	0.9794
1026	9.749	5.796	A	0.9794
1009	9.912	57.67	A	0.9794
993.3	10.07	17.28	A	0.9794
992.3	10.08	3.373	A	0.9794
986.4	10.14	9.126	A	0.9794
984	10.16	4.934	A	0.9794
979.9	10.21	28.48	A	0.9794
974.8	10.26	52.92	A	0.9794
970.4	10.3	0.3978	A	0.9794
969.5	10.31	0.7246	A	0.9794
966.4	10.35	0.2144	A	0.9794
963.4	10.38	2.827	A	0.9794
962.7	10.39	0.6815	A	0.9794
958.3	10.44	20.9	A	0.9794
911.2	10.97	1.102	A	0.9794
905.9	11.04	135.9	A	0.9794
900.6	11.1	0.0937	A	0.9794
896.6	11.15	29.24	A	0.9794
889.1	11.25	0.105	A	0.9794
885	11.3	0.1737	A	0.9794
875.1	11.43	1.11	A	0.9794
871.5	11.48	4.731	A	0.9794
839.8	11.91	9.099	A	0.9794
832.7	12.01	2.567	A	0.9794
831.3	12.03	1.853	A	0.9794
827.9	12.08	3.806	A	0.9794
820.8	12.18	1.393	A	0.9794
820	12.2	0.9277	A	0.9794
819.1	12.21	0.9654	A	0.9794
812	12.32	10.08	A	0.9794
809.8	12.35	2.456	A	0.9794
796.1	12.56	0.3024	A	0.9794
791.8	12.63	33.09	A	0.9794
771.4	12.96	2.219	A	0.9794
758.1	13.19	5.254	A	0.9794
749.4	13.34	3.677	A	0.9794
743.4	13.45	0.195	A	0.9794
742	13.48	0.0204	A	0.9794
739.7	13.52	0.3478	A	0.9794
738.1	13.55	0.0195	A	0.9794
736.7	13.57	0.2694	A	0.9794
735.4	13.6	0.0034	A	0.9794
732.8	13.65	0.6078	A	0.9794
715.2	13.98	15.93	A	0.9794
699.8	14.29	3.116	A	0.9794
697.3	14.34	0.402	A	0.9794
683.1	14.64	0.6505	A	0.9794
679.4	14.72	0.2941	A	0.9794
661.2	15.12	0.9473	A	0.9794
646.4	15.47	0.3792	A	0.9794
644.7	15.51	0.5946	A	0.9794
635.2	15.74	0.4834	A	0.9794
632.8	15.8	0.1288	A	0.9794
623.5	16.04	0.4396	A	0.9794
617	16.21	0.4312	A	0.9794
616	16.23	0.2287	A	0.9794
610.6	16.38	1.767	A	0.9794
602.7	16.59	0.1445	A	0.9794
599.5	16.68	0.15	A	0.9794
595.7	16.79	0.688	A	0.9794
588.1	17	1.162	A	0.9794
586.8	17.04	4.309	A	0.9794
583	17.15	0.018	A	0.9794
578.3	17.29	0.2188	A	0.9794
572.8	17.46	0.2894	A	0.9794
569.9	17.55	2.34	A	0.9794
569.3	17.57	2.495	A	0.9794
564.9	17.7	8.667	A	0.9794
561.9	17.8	0.2658	A	0.9794
561	17.83	6.843	A	0.9794
549.8	18.19	2.265	A	0.9794
534.8	18.7	0.0739	A	0.9794
531.9	18.8	1.086	A	0.9794
527.5	18.96	0.0937	A	0.9794
525.2	19.04	1.851	A	0.9794
506.2	19.75	0.8531	A	0.9794
498.4	20.06	5.457	A	0.9794
488	20.49	1.163	A	0.9794
486.9	20.54	1.709	A	0.9794
477.9	20.93	0.3847	A	0.9794
467.9	21.37	0.7895	A	0.9794
452	22.12	0.0197	A	0.9794
445.8	22.43	0.1409	A	0.9794
440.2	22.72	0.3421	A	0.9794
416.3	24.02	0.5781	A	0.9794
392.7	25.47	0.0734	A	0.9794
387.9	25.78	0.2765	A	0.9794
386.4	25.88	0.3493	A	0.9794
381.7	26.2	0.0239	A	0.9794
375.9	26.6	0.1866	A	0.9794
372.1	26.88	0.1899	A	0.9794
368.8	27.11	0.3853	A	0.9794
352.2	28.39	0.7904	A	0.9794
346	28.9	0.162	A	0.9794
341.7	29.27	0.7983	A	0.9794
338.6	29.53	0.686	A	0.9794
313.5	31.9	0.1005	A	0.9794
310.5	32.21	0.1465	A	0.9794
305.3	32.76	2.284	A	0.9794
301.6	33.16	0.1205	A	0.9794
289.4	34.55	0.4851	A	0.9794
278.8	35.87	2.926	A	0.9794
264.7	37.78	0.9919	A	0.9794
246.8	40.53	3.487	A	0.9794
240.1	41.66	1.718	A	0.9794
232	43.1	1.327	A	0.9794
230.4	43.41	3.1	A	0.9794
228.6	43.74	0.7199	A	0.9794
219.3	45.6	2.545	A	0.9794
212.3	47.1	0.7133	A	0.9794
210.3	47.56	0.3671	A	0.9794
149.7	66.82	0.3315	A	0.9794
145.5	68.72	0.19	A	0.9794
133.8	74.74	0.0266	A	0.9794
129.8	77.06	0.0231	A	0.9794
108.7	92	0.4579	A	0.9794
106	94.35	2.136	A	0.9794
71.72	139.4	0.1767	A	0.9794
65.75	152.1	0.9311	A	0.9794
51.26	195.1	2.823	A	0.9794
38.5	259.7	0.0149	A	0.9794
32.06	312	0.268	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