NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	1.763	A	0.9597
3144	3.181	7.334	A	0.9597
3136	3.189	11.64	A	0.9597
3135	3.19	12.34	A	0.9597
3134	3.19	9.24	A	0.9597
3130	3.195	11.87	A	0.9597
3128	3.197	15.94	A	0.9597
3127	3.198	9.541	A	0.9597
3125	3.2	18.23	A	0.9597
3115	3.21	0.268	A	0.9597
3115	3.211	0.0097	A	0.9597
3112	3.213	2.371	A	0.9597
3111	3.214	0.1232	A	0.9597
3108	3.217	1.242	A	0.9597
3108	3.218	2.389	A	0.9597
3107	3.219	5.12	A	0.9597
3105	3.22	2.704	A	0.9597
3104	3.222	4.318	A	0.9597
3103	3.223	0.7408	A	0.9597
3094	3.232	4.967	A	0.9597
3093	3.233	6.902	A	0.9597
3092	3.234	4.309	A	0.9597
3092	3.235	5.734	A	0.9597
3091	3.236	1.298	A	0.9597
3089	3.237	1.238	A	0.9597
3087	3.24	4.231	A	0.9597
3083	3.243	0.4415	A	0.9597
3081	3.246	0.5881	A	0.9597
1605	6.231	35.94	A	0.9691
1604	6.233	57.16	A	0.9691
1603	6.24	25.56	A	0.9691
1602	6.244	213.4	A	0.9691
1593	6.277	49.36	A	0.9691
1586	6.306	469.4	A	0.9691
1579	6.334	23.81	A	0.9691
1573	6.358	111	A	0.9691
1568	6.378	182.9	A	0.9691
1562	6.403	356	A	0.9691
1556	6.426	129	A	0.9691
1555	6.431	3.202	A	0.9691
1554	6.435	339.8	A	0.9691
1549	6.454	537	A	0.9691
1531	6.531	125.1	A	0.9691
1526	6.553	12.22	A	0.9691
1519	6.583	3.63	A	0.9691
1508	6.631	49.73	A	0.9691
1506	6.638	120.9	A	0.9691
1495	6.687	79.38	A	0.9691
1491	6.705	17.53	A	0.9691
1490	6.712	64.85	A	0.9691
1485	6.734	76.14	A	0.9691
1480	6.759	333.1	A	0.9691
1474	6.783	28.86	A	0.9691
1465	6.827	16.37	A	0.9691
1462	6.841	34.68	A	0.9691
1455	6.871	268.8	A	0.9691
1452	6.886	410.5	A	0.9691
1446	6.915	51.68	A	0.9691
1443	6.928	8.602	A	0.9691
1437	6.958	7.035	A	0.9691
1430	6.993	58.03	A	0.9691
1417	7.056	4.039	A	0.9691
1407	7.109	52.01	A	0.9691
1406	7.113	22.41	A	0.9691
1401	7.138	53.17	A	0.9691
1387	7.212	76.73	A	0.9691
1379	7.252	94.24	A	0.9691
1373	7.282	75.3	A	0.9691
1363	7.337	19.07	A	0.9691
1357	7.369	151	A	0.9691
1354	7.387	97.17	A	0.9691
1351	7.403	51.83	A	0.9691
1346	7.43	73.22	A	0.9691
1344	7.442	119.5	A	0.9691
1341	7.456	186.6	A	0.9691
1339	7.467	37.63	A	0.9691
1329	7.526	52.15	A	0.9691
1324	7.551	242	A	0.9691
1322	7.562	162.9	A	0.9691
1321	7.57	11.72	A	0.9691
1320	7.574	5.863	A	0.9691
1313	7.614	174.4	A	0.9691
1307	7.649	144.8	A	0.9691
1298	7.704	14.91	A	0.9691
1292	7.738	673.5	A	0.9691
1286	7.777	11.27	A	0.9691
1284	7.79	134.7	A	0.9691
1271	7.865	46.13	A	0.9691
1263	7.918	158.2	A	0.9691
1258	7.951	50.46	A	0.9691
1250	7.998	83.64	A	0.9691
1249	8.004	39.57	A	0.9691
1246	8.023	113.3	A	0.9691
1239	8.068	345.2	A	0.9691
1236	8.09	30.31	A	0.9691
1231	8.123	24.64	A	0.9691
1214	8.234	10.56	A	0.9691
1211	8.257	8.947	A	0.9691
1199	8.337	69.32	A	0.9691
1198	8.348	32.49	A	0.9691
1192	8.391	279.5	A	0.9691
1181	8.467	75.76	A	0.9691
1179	8.482	60.13	A	0.9691
1168	8.56	14.04	A	0.9691
1163	8.598	0.5228	A	0.9691
1151	8.691	46.27	A	0.9691
1149	8.703	8.377	A	0.9691
1132	8.832	6.183	A	0.9691
1122	8.915	0.5054	A	0.9691
1112	8.991	8.4	A	0.9691
1109	9.018	22.56	A	0.9691
1109	9.02	11.81	A	0.9691
1103	9.069	19.9	A	0.9691
1098	9.103	18.28	A	0.9691
1089	9.185	2.413	A	0.9691
1079	9.269	86.58	A	0.9794
1074	9.307	4.501	A	0.9794
1066	9.378	6.216	A	0.9794
1060	9.434	19.27	A	0.9794
1051	9.511	31.08	A	0.9794
1044	9.58	96.16	A	0.9794
1018	9.825	69.71	A	0.9794
998.9	10.01	5.861	A	0.9794
991	10.09	61.74	A	0.9794
990.9	10.09	0.6832	A	0.9794
987.6	10.13	19.48	A	0.9794
987.1	10.13	5.629	A	0.9794
986.1	10.14	101.5	A	0.9794
979.1	10.21	0.1344	A	0.9794
976.3	10.24	0.0651	A	0.9794
975.2	10.25	0.1991	A	0.9794
969.7	10.31	0.0523	A	0.9794
968.2	10.33	0.0647	A	0.9794
948.2	10.55	0.1645	A	0.9794
939.9	10.64	1.077	A	0.9794
937.9	10.66	62.67	A	0.9794
925.7	10.8	0.2465	A	0.9794
911.2	10.97	0.0295	A	0.9794
907.4	11.02	0.1316	A	0.9794
900	11.11	0.368	A	0.9794
895.3	11.17	0.3717	A	0.9794
893	11.2	0.1167	A	0.9794
874.9	11.43	6.072	A	0.9794
870.7	11.49	12.9	A	0.9794
859.2	11.64	1.286	A	0.9794
855.5	11.69	6.319	A	0.9794
853.2	11.72	0.1699	A	0.9794
850.1	11.76	13.9	A	0.9794
847.7	11.8	22.47	A	0.9794
838.2	11.93	7.562	A	0.9794
831.6	12.03	36.85	A	0.9794
826.2	12.1	3.397	A	0.9794
812	12.32	6.937	A	0.9794
808.6	12.37	0.2213	A	0.9794
803.4	12.45	4.027	A	0.9794
799.9	12.5	0.4381	A	0.9794
799.3	12.51	2.848	A	0.9794
788.6	12.68	46.58	A	0.9794
788.1	12.69	49.17	A	0.9794
784.3	12.75	76.45	A	0.9794
762	13.12	48.13	A	0.9794
760.8	13.14	38.7	A	0.9794
747.6	13.38	1.613	A	0.9794
746.3	13.4	7.96	A	0.9794
742.6	13.47	33.93	A	0.9794
739.3	13.53	20.91	A	0.9794
734	13.62	184.3	A	0.9794
731.1	13.68	13.52	A	0.9794
720.8	13.87	39.67	A	0.9794
719.7	13.89	14.33	A	0.9794
717.4	13.94	7.385	A	0.9794
714.4	14	19.47	A	0.9794
713.6	14.01	4.808	A	0.9794
711.5	14.06	5.222	A	0.9794
703.9	14.21	4.559	A	0.9794
700	14.29	79.67	A	0.9794
689.5	14.5	4.04	A	0.9794
687.5	14.55	26.57	A	0.9794
684.3	14.61	8.592	A	0.9794
666.8	15	6.359	A	0.9794
654	15.29	13.7	A	0.9794
652.5	15.33	15.96	A	0.9794
636.8	15.7	0.3322	A	0.9794
632.1	15.82	18.58	A	0.9794
624.7	16.01	3.675	A	0.9794
620.2	16.12	28.57	A	0.9794
616.7	16.22	3.803	A	0.9794
611.3	16.36	10.61	A	0.9794
610.6	16.38	7.669	A	0.9794
608.1	16.44	2.428	A	0.9794
604.3	16.55	2.734	A	0.9794
593.2	16.86	6.513	A	0.9794
588.7	16.99	1.387	A	0.9794
584.2	17.12	1.38	A	0.9794
573.1	17.45	0.6432	A	0.9794
558.9	17.89	0.7244	A	0.9794
549.3	18.2	5.664	A	0.9794
547.5	18.26	2.073	A	0.9794
539.2	18.55	1.223	A	0.9794
531.1	18.83	2.104	A	0.9794
516.6	19.36	9.294	A	0.9794
513.9	19.46	1.547	A	0.9794
505.1	19.8	1.276	A	0.9794
504.3	19.83	5.598	A	0.9794
497.3	20.11	1.962	A	0.9794
490.5	20.39	1.124	A	0.9794
473.5	21.12	1.03	A	0.9794
473.2	21.13	0.7635	A	0.9794
465	21.5	8.858	A	0.9794
464.2	21.54	1.79	A	0.9794
458.7	21.8	0.2012	A	0.9794
454	22.03	0.2251	A	0.9794
445.3	22.45	0.8565	A	0.9794
437.3	22.87	1.764	A	0.9794
434.9	22.99	0.0792	A	0.9794
433.4	23.07	2.392	A	0.9794
417.2	23.97	0.0599	A	0.9794
413.6	24.18	0.4309	A	0.9794
404.6	24.71	0.6198	A	0.9794
402.6	24.84	0.9498	A	0.9794
369.8	27.04	1.004	A	0.9794
367.8	27.19	2.662	A	0.9794
341.4	29.29	0.5458	A	0.9794
329.4	30.36	1.716	A	0.9794
319.5	31.3	0.9144	A	0.9794
314.8	31.77	1.586	A	0.9794
308	32.46	0.3739	A	0.9794
303.7	32.93	16.19	A	0.9794
302.7	33.04	0.3694	A	0.9794
298.3	33.52	0.3	A	0.9794
294.5	33.95	1.194	A	0.9794
289.7	34.52	22.31	A	0.9794
282.9	35.35	1.872	A	0.9794
258.9	38.63	0.4993	A	0.9794
252.2	39.65	0.6902	A	0.9794
222.3	44.99	0.6519	A	0.9794
207.7	48.14	1.744	A	0.9794
195.7	51.09	0.2032	A	0.9794
187.6	53.31	0.8079	A	0.9794
174	57.49	0.6427	A	0.9794
144.4	69.24	1.835	A	0.9794
137.8	72.55	0.3486	A	0.9794
135	74.05	2.032	A	0.9794
123	81.32	4.423	A	0.9794
118.1	84.68	6.518	A	0.9794
114.7	87.21	0.3982	A	0.9794
111.3	89.86	1.141	A	0.9794
104.9	95.3	0.7686	A	0.9794
88.31	113.2	0.723	A	0.9794
69.77	143.3	0.6353	A	0.9794
62.34	160.4	0.054	A	0.9794
51.05	195.9	0.7443	A	0.9794
39.77	251.4	0.2518	A	0.9794
27.25	366.9	0.0335	A	0.9794
24.62	406.2	0.2288	A	0.9794
17.46	572.7	0.092	A	0.9794
9.804	1020	0.3077	A	0.9794
6.993	1430	0.003	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