NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	23.28	A	0.9597
3128	3.197	35.55	A	0.9597
3123	3.202	18.15	A	0.9597
3112	3.213	9.69	A	0.9597
3102	3.223	51.26	A	0.9597
3099	3.227	60.5	A	0.9597
3097	3.229	70.79	A	0.9597
3096	3.23	145.8	A	0.9597
3090	3.236	11.26	A	0.9597
3089	3.237	12.07	A	0.9597
3089	3.238	4.241	A	0.9597
3087	3.24	3.933	A	0.9597
3083	3.243	21.07	A	0.9597
3082	3.244	10.68	A	0.9597
3078	3.249	1.569	A	0.9597
3077	3.25	5.69	A	0.9597
3077	3.25	6.909	A	0.9597
3064	3.264	10.49	A	0.9597
3062	3.266	61.04	A	0.9597
3059	3.269	81.14	A	0.9597
3059	3.269	35.78	A	0.9597
3058	3.27	84.21	A	0.9597
3045	3.284	3.466	A	0.9597
3044	3.285	60.98	A	0.9597
3044	3.285	17	A	0.9597
3043	3.286	1.023	A	0.9597
3042	3.288	17.97	A	0.9597
3039	3.291	98.68	A	0.9597
1612	6.204	0.1101	A	0.9691
1607	6.224	23.31	A	0.9691
1606	6.228	8.252	A	0.9691
1604	6.233	14.18	A	0.9691
1598	6.259	65.59	A	0.9691
1591	6.285	21.28	A	0.9691
1579	6.331	151.6	A	0.9691
1578	6.338	366.7	A	0.9691
1574	6.353	56.41	A	0.9691
1573	6.357	1015	A	0.9691
1572	6.36	50.77	A	0.9691
1567	6.382	198.5	A	0.9691
1561	6.406	274.9	A	0.9691
1554	6.434	417.4	A	0.9691
1541	6.489	517.9	A	0.9691
1536	6.512	82.37	A	0.9691
1519	6.583	186.1	A	0.9691
1515	6.599	47.18	A	0.9691
1507	6.635	92.21	A	0.9691
1498	6.676	43.7	A	0.9691
1495	6.688	71.2	A	0.9691
1491	6.709	73.9	A	0.9691
1484	6.738	28.46	A	0.9691
1477	6.772	14.67	A	0.9691
1471	6.798	100.9	A	0.9691
1464	6.829	387.7	A	0.9691
1458	6.858	6.125	A	0.9691
1450	6.896	42.37	A	0.9691
1449	6.901	106.3	A	0.9691
1444	6.927	323	A	0.9691
1439	6.951	90.82	A	0.9691
1433	6.978	421.9	A	0.9691
1428	7.001	4.481	A	0.9691
1423	7.027	12.71	A	0.9691
1413	7.079	116.4	A	0.9691
1402	7.135	234.1	A	0.9691
1393	7.181	19.08	A	0.9691
1373	7.283	14.86	A	0.9691
1369	7.306	5.41	A	0.9691
1366	7.32	67.39	A	0.9691
1361	7.346	35.06	A	0.9691
1349	7.415	127.6	A	0.9691
1343	7.447	24.16	A	0.9691
1337	7.482	281.4	A	0.9691
1333	7.5	317.1	A	0.9691
1333	7.504	75.02	A	0.9691
1327	7.536	46.9	A	0.9691
1326	7.541	230.8	A	0.9691
1323	7.558	16.55	A	0.9691
1316	7.599	46.19	A	0.9691
1314	7.612	56.17	A	0.9691
1312	7.624	15.28	A	0.9691
1306	7.659	482.2	A	0.9691
1300	7.692	122.3	A	0.9691
1298	7.702	62.15	A	0.9691
1292	7.741	704.5	A	0.9691
1288	7.761	0.6731	A	0.9691
1275	7.846	1202	A	0.9691
1272	7.861	80.62	A	0.9691
1267	7.896	116	A	0.9691
1259	7.941	255.3	A	0.9691
1249	8.007	14.12	A	0.9691
1241	8.057	48.56	A	0.9691
1237	8.087	15.96	A	0.9691
1236	8.093	2.162	A	0.9691
1223	8.174	557.2	A	0.9691
1222	8.185	1143	A	0.9691
1212	8.249	217.8	A	0.9691
1208	8.275	157.3	A	0.9691
1202	8.316	304.6	A	0.9691
1188	8.416	1115	A	0.9691
1176	8.501	7.699	A	0.9691
1170	8.549	119.4	A	0.9691
1169	8.554	61.36	A	0.9691
1166	8.579	49.14	A	0.9691
1161	8.611	6.671	A	0.9691
1159	8.625	76.7	A	0.9691
1155	8.66	125.3	A	0.9691
1134	8.817	5.105	A	0.9691
1126	8.884	2.079	A	0.9691
1122	8.91	24.33	A	0.9691
1113	8.989	4.819	A	0.9691
1103	9.065	2.576	A	0.9691
1100	9.094	43.75	A	0.9691
1087	9.198	14.66	A	0.9691
1082	9.24	12.59	A	0.9794
1081	9.25	36.48	A	0.9691
1070	9.345	75.09	A	0.9794
1065	9.387	35.64	A	0.9794
1063	9.411	69.75	A	0.9794
1059	9.439	24.5	A	0.9794
1048	9.542	64.71	A	0.9794
1047	9.549	1.526	A	0.9794
1031	9.698	167.1	A	0.9794
998.5	10.02	55.9	A	0.9794
997.8	10.02	12.24	A	0.9794
994.4	10.06	69.47	A	0.9794
988.7	10.11	5.556	A	0.9794
941	10.63	0.0226	A	0.9794
934.9	10.7	0.0277	A	0.9794
934.4	10.7	0.0318	A	0.9794
931.6	10.73	0.0348	A	0.9794
927.7	10.78	0.4535	A	0.9794
916.9	10.91	1.329	A	0.9794
912.5	10.96	0.1132	A	0.9794
910.1	10.99	42.01	A	0.9794
907.9	11.01	4.111	A	0.9794
900.7	11.1	105.8	A	0.9794
896.6	11.15	0.9044	A	0.9794
894	11.19	1.953	A	0.9794
886.5	11.28	0.198	A	0.9794
874.1	11.44	0.4745	A	0.9794
846.2	11.82	17.26	A	0.9794
845.1	11.83	12.89	A	0.9794
843.9	11.85	1.959	A	0.9794
842.1	11.87	3.406	A	0.9794
840.7	11.9	1.505	A	0.9794
837.1	11.95	1.901	A	0.9794
831.4	12.03	0.4161	A	0.9794
828.6	12.07	0.6574	A	0.9794
815	12.27	17.58	A	0.9794
803.3	12.45	19.03	A	0.9794
802.5	12.46	1.766	A	0.9794
794.1	12.59	0.6733	A	0.9794
792	12.63	18.89	A	0.9794
787.1	12.7	20.53	A	0.9794
779.1	12.83	17.72	A	0.9794
778.9	12.84	8.247	A	0.9794
769.9	12.99	12.69	A	0.9794
765.5	13.06	3.587	A	0.9794
761	13.14	3.92	A	0.9794
758.7	13.18	38.81	A	0.9794
749.7	13.34	30.44	A	0.9794
749.6	13.34	6.411	A	0.9794
745.7	13.41	35.68	A	0.9794
742.9	13.46	72.91	A	0.9794
742.5	13.47	9.966	A	0.9794
736.3	13.58	7.11	A	0.9794
730.7	13.69	6.612	A	0.9794
727.7	13.74	2.913	A	0.9794
723.1	13.83	1.57	A	0.9794
717.8	13.93	5.468	A	0.9794
714.4	14	12.43	A	0.9794
708.9	14.11	10.21	A	0.9794
708.3	14.12	6.069	A	0.9794
701.7	14.25	7.266	A	0.9794
699.6	14.29	20.41	A	0.9794
687.4	14.55	0.4422	A	0.9794
684	14.62	13.48	A	0.9794
682	14.66	0.5019	A	0.9794
668.7	14.96	0.1883	A	0.9794
665.7	15.02	3.608	A	0.9794
658.4	15.19	1.256	A	0.9794
651.7	15.35	6.365	A	0.9794
646.3	15.47	0.161	A	0.9794
638.7	15.66	9.223	A	0.9794
631.1	15.85	0.2192	A	0.9794
626	15.97	6.791	A	0.9794
621.1	16.1	0.3907	A	0.9794
620.1	16.13	0.3693	A	0.9794
618.4	16.17	15.09	A	0.9794
612.4	16.33	5.902	A	0.9794
606.2	16.5	0.7825	A	0.9794
600.8	16.65	1.094	A	0.9794
593.9	16.84	0.6514	A	0.9794
571.1	17.51	2.41	A	0.9794
570.5	17.53	0.9004	A	0.9794
566.4	17.66	0.0197	A	0.9794
562.7	17.77	2.709	A	0.9794
556.8	17.96	0.1471	A	0.9794
549.1	18.21	15.83	A	0.9794
542	18.45	1.639	A	0.9794
539.1	18.55	0.7817	A	0.9794
534.5	18.71	2.204	A	0.9794
532.8	18.77	2.017	A	0.9794
521.6	19.17	10.89	A	0.9794
512.1	19.53	0.2332	A	0.9794
496.5	20.14	1.129	A	0.9794
482.5	20.72	17.81	A	0.9794
479.7	20.85	1.185	A	0.9794
475.7	21.02	0.3399	A	0.9794
469.7	21.29	1.807	A	0.9794
452.8	22.09	1.523	A	0.9794
448.6	22.29	6.763	A	0.9794
444.7	22.49	3.037	A	0.9794
440.9	22.68	0.9995	A	0.9794
433.1	23.09	0.1755	A	0.9794
425.4	23.51	8.071	A	0.9794
418	23.92	1.757	A	0.9794
413.9	24.16	21.26	A	0.9794
402.4	24.85	0.1808	A	0.9794
391.2	25.56	2.26	A	0.9794
385.3	25.95	18.57	A	0.9794
377.1	26.52	0.9792	A	0.9794
360.6	27.73	1.069	A	0.9794
348.1	28.73	22.88	A	0.9794
342.2	29.23	0.5087	A	0.9794
338.3	29.56	0.6332	A	0.9794
306.3	32.65	0.9983	A	0.9794
303.2	32.99	1.762	A	0.9794
293.9	34.03	0.5141	A	0.9794
291.2	34.34	2.025	A	0.9794
276.8	36.13	0.2333	A	0.9794
274.2	36.47	3.727	A	0.9794
261.2	38.29	0.5007	A	0.9794
246.6	40.56	0.522	A	0.9794
245.3	40.76	19.42	A	0.9794
221.2	45.21	4.11	A	0.9794
210.7	47.47	0.0649	A	0.9794
176.5	56.67	1.956	A	0.9794
166.5	60.05	0.6038	A	0.9794
159	62.9	0.5517	A	0.9794
154.7	64.65	5.006	A	0.9794
143.7	69.6	0.1426	A	0.9794
136.7	73.15	0.253	A	0.9794
135.1	74.04	0.636	A	0.9794
120.7	82.84	1.696	A	0.9794
109.1	91.67	0.1188	A	0.9794
92.36	108.3	0.0189	A	0.9794
78.35	127.6	0.2228	A	0.9794
71.85	139.2	0.3381	A	0.9794
71.01	140.8	0.0504	A	0.9794
59.45	168.2	0.1391	A	0.9794
54.15	184.7	0.0635	A	0.9794
47.07	212.4	0.2277	A	0.9794
42.95	232.8	0.0132	A	0.9794
20.12	497.1	0.0201	A	0.9794
13.29	752.4	0.0079	A	0.9794
9.987	1001	0.0319	A	0.9794
7.148	1399	0.0174	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