NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	6.757	A	0.9597
3121	3.204	24.59	A	0.9597
3110	3.215	11.13	A	0.9597
3104	3.222	56.38	A	0.9597
3102	3.224	188.3	A	0.9597
3101	3.225	86.16	A	0.9597
3100	3.225	51.43	A	0.9597
3099	3.227	49.29	A	0.9597
3095	3.231	0.3339	A	0.9597
3092	3.234	10.6	A	0.9597
3091	3.235	5.242	A	0.9597
3086	3.241	12.5	A	0.9597
3083	3.243	9.14	A	0.9597
3082	3.244	4.553	A	0.9597
3081	3.246	0.2836	A	0.9597
3080	3.246	1.232	A	0.9597
3078	3.249	8.79	A	0.9597
3077	3.249	2.337	A	0.9597
3067	3.261	1.663	A	0.9597
3062	3.266	117	A	0.9597
3058	3.271	110.8	A	0.9597
3052	3.276	27.14	A	0.9597
3046	3.283	60.52	A	0.9597
3045	3.284	96.32	A	0.9597
3044	3.285	52.31	A	0.9597
3044	3.286	73.97	A	0.9597
3041	3.288	32.36	A	0.9597
3036	3.293	147.2	A	0.9597
1608	6.221	26.42	A	0.9691
1605	6.229	55.5	A	0.9691
1601	6.247	38.42	A	0.9691
1594	6.275	26.5	A	0.9691
1589	6.291	177.3	A	0.9691
1583	6.315	295.5	A	0.9691
1581	6.326	708.1	A	0.9691
1580	6.331	85.04	A	0.9691
1575	6.349	66.63	A	0.9691
1574	6.355	90.19	A	0.9691
1571	6.364	247.3	A	0.9691
1560	6.411	374.5	A	0.9691
1557	6.423	2090	A	0.9691
1555	6.433	947.2	A	0.9691
1541	6.489	69.51	A	0.9691
1537	6.505	323.5	A	0.9691
1524	6.56	434.4	A	0.9691
1515	6.601	155.2	A	0.9691
1503	6.653	80.12	A	0.9691
1494	6.694	403.3	A	0.9691
1493	6.7	30.96	A	0.9691
1490	6.714	58.1	A	0.9691
1485	6.735	655.3	A	0.9691
1480	6.758	379.3	A	0.9691
1476	6.776	1074	A	0.9691
1468	6.814	658.9	A	0.9691
1467	6.815	36.86	A	0.9691
1461	6.845	320.8	A	0.9691
1452	6.886	18.09	A	0.9691
1447	6.912	434.5	A	0.9691
1431	6.986	75.68	A	0.9691
1423	7.03	97.98	A	0.9691
1417	7.055	145.2	A	0.9691
1411	7.089	402.7	A	0.9691
1399	7.147	269.8	A	0.9691
1394	7.173	15.07	A	0.9691
1383	7.232	64.13	A	0.9691
1379	7.252	4.119	A	0.9691
1366	7.322	104.5	A	0.9691
1364	7.334	197.5	A	0.9691
1357	7.367	61.37	A	0.9691
1345	7.435	16.24	A	0.9691
1341	7.455	58.78	A	0.9691
1340	7.461	321.5	A	0.9691
1336	7.486	282.9	A	0.9691
1332	7.506	30.04	A	0.9691
1332	7.508	390.5	A	0.9691
1325	7.548	85.54	A	0.9691
1319	7.582	7.052	A	0.9691
1309	7.639	19.02	A	0.9691
1308	7.648	42.35	A	0.9691
1305	7.664	49.58	A	0.9691
1304	7.669	6.606	A	0.9691
1299	7.7	52.96	A	0.9691
1293	7.736	645.4	A	0.9691
1288	7.766	52.65	A	0.9691
1282	7.799	170.7	A	0.9691
1272	7.861	277.3	A	0.9691
1267	7.894	6.22	A	0.9691
1256	7.964	169.8	A	0.9691
1252	7.985	4.968	A	0.9691
1250	8.001	446	A	0.9691
1246	8.025	530.2	A	0.9691
1243	8.046	68.96	A	0.9691
1238	8.08	675.5	A	0.9691
1229	8.137	193.2	A	0.9691
1227	8.148	146.8	A	0.9691
1214	8.241	618.9	A	0.9691
1202	8.317	909.8	A	0.9691
1194	8.374	460.5	A	0.9691
1188	8.419	89	A	0.9691
1185	8.442	107.6	A	0.9691
1180	8.476	3388	A	0.9691
1167	8.571	1162	A	0.9691
1165	8.582	55.01	A	0.9691
1158	8.639	2033	A	0.9691
1154	8.669	2604	A	0.9691
1140	8.77	42.52	A	0.9691
1137	8.795	201.3	A	0.9691
1122	8.916	28.6	A	0.9691
1117	8.953	74.96	A	0.9691
1111	9.002	672.1	A	0.9691
1104	9.057	193.3	A	0.9691
1102	9.077	11.74	A	0.9691
1100	9.092	92.56	A	0.9691
1090	9.177	129	A	0.9691
1082	9.239	32.98	A	0.9691
1080	9.255	75.61	A	0.9794
1077	9.288	240.9	A	0.9794
1070	9.345	104.6	A	0.9794
1065	9.386	7.581	A	0.9794
1055	9.481	289.8	A	0.9794
1040	9.616	5.315	A	0.9794
1022	9.788	214	A	0.9794
998.7	10.01	57.88	A	0.9794
997.5	10.03	54.08	A	0.9794
989.5	10.11	15.18	A	0.9794
987.6	10.13	288.3	A	0.9794
941.5	10.62	4.93	A	0.9794
940.2	10.64	109.3	A	0.9794
933	10.72	0.0936	A	0.9794
928.6	10.77	2.032	A	0.9794
921.3	10.85	5.616	A	0.9794
919.1	10.88	1.228	A	0.9794
915	10.93	1.085	A	0.9794
905.3	11.05	0.8875	A	0.9794
902.7	11.08	5.389	A	0.9794
898.6	11.13	142.7	A	0.9794
896	11.16	0.2518	A	0.9794
878.6	11.38	167	A	0.9794
869.8	11.5	1.294	A	0.9794
862.7	11.59	3.168	A	0.9794
853.3	11.72	68.82	A	0.9794
852.1	11.74	65.24	A	0.9794
847.4	11.8	17.67	A	0.9794
842.3	11.87	0.8254	A	0.9794
839.4	11.91	16.81	A	0.9794
835.3	11.97	1.46	A	0.9794
827.1	12.09	6.338	A	0.9794
819.2	12.21	0.6999	A	0.9794
817	12.24	18.17	A	0.9794
809.6	12.35	13.88	A	0.9794
808.7	12.37	1.676	A	0.9794
803.9	12.44	11.41	A	0.9794
798	12.53	8.473	A	0.9794
794.1	12.59	15.82	A	0.9794
787.7	12.7	8.411	A	0.9794
785.4	12.73	6.543	A	0.9794
783	12.77	3.91	A	0.9794
775.2	12.9	18.77	A	0.9794
772	12.95	248	A	0.9794
770.6	12.98	8.284	A	0.9794
762.1	13.12	14.37	A	0.9794
760.6	13.15	43.89	A	0.9794
748.8	13.36	40.45	A	0.9794
746.4	13.4	99.7	A	0.9794
745.6	13.41	1.887	A	0.9794
736.3	13.58	24.28	A	0.9794
734.4	13.62	18.69	A	0.9794
729	13.72	1.394	A	0.9794
725.5	13.78	2.251	A	0.9794
723.2	13.83	4.96	A	0.9794
719.5	13.9	5.975	A	0.9794
717.9	13.93	8.291	A	0.9794
716.9	13.95	12.78	A	0.9794
707.6	14.13	2.788	A	0.9794
702.5	14.23	1.671	A	0.9794
695.2	14.39	27.22	A	0.9794
686	14.58	6.598	A	0.9794
683.6	14.63	15.8	A	0.9794
670.6	14.91	95.36	A	0.9794
664	15.06	8.101	A	0.9794
658.1	15.19	3.214	A	0.9794
652	15.34	10.84	A	0.9794
645	15.5	2.023	A	0.9794
631.3	15.84	4.054	A	0.9794
627.7	15.93	1.102	A	0.9794
621.5	16.09	15.85	A	0.9794
616.8	16.21	27.53	A	0.9794
610.9	16.37	4.72	A	0.9794
610	16.39	66.25	A	0.9794
608.7	16.43	10.3	A	0.9794
606.6	16.48	1.987	A	0.9794
597.8	16.73	1.219	A	0.9794
589.9	16.95	10.18	A	0.9794
587.2	17.03	0.1531	A	0.9794
571	17.51	3.636	A	0.9794
569.1	17.57	1.817	A	0.9794
566.8	17.64	0.5221	A	0.9794
552.6	18.1	2.237	A	0.9794
550.3	18.17	0.0095	A	0.9794
541.5	18.47	0.1933	A	0.9794
535.8	18.66	1.303	A	0.9794
519.7	19.24	1.218	A	0.9794
514.5	19.44	4.044	A	0.9794
509.7	19.62	2.158	A	0.9794
504.6	19.82	1.02	A	0.9794
499.6	20.02	0.4286	A	0.9794
495.9	20.17	6.704	A	0.9794
488.2	20.48	0.3343	A	0.9794
477.9	20.93	4.342	A	0.9794
470.4	21.26	7.808	A	0.9794
466	21.46	0.8476	A	0.9794
457.5	21.86	1.385	A	0.9794
444.1	22.52	195.9	A	0.9794
440.4	22.71	10.35	A	0.9794
428.9	23.32	1.758	A	0.9794
423.7	23.6	24.47	A	0.9794
417.6	23.94	5.463	A	0.9794
413.8	24.17	166.4	A	0.9794
403.1	24.81	6.708	A	0.9794
391.8	25.52	20.66	A	0.9794
379.8	26.33	0.2635	A	0.9794
377.4	26.5	1.622	A	0.9794
375.8	26.61	0.1517	A	0.9794
344.7	29.01	14.11	A	0.9794
332	30.12	5.095	A	0.9794
327.7	30.52	1.164	A	0.9794
323.3	30.93	0.7484	A	0.9794
319.7	31.28	0.2925	A	0.9794
306.2	32.65	8.778	A	0.9794
297.6	33.6	3.293	A	0.9794
289.2	34.58	21.5	A	0.9794
278.4	35.92	0.2387	A	0.9794
270.5	36.96	0.5134	A	0.9794
269.5	37.11	1.573	A	0.9794
240	41.66	21.05	A	0.9794
228.9	43.68	0.2109	A	0.9794
200	50.01	0.4916	A	0.9794
195.9	51.03	0.196	A	0.9794
188.3	53.12	0.1813	A	0.9794
165.3	60.51	1.013	A	0.9794
148.9	67.16	4.55	A	0.9794
146.4	68.31	1.016	A	0.9794
129.7	77.08	0.8901	A	0.9794
126.3	79.16	0.896	A	0.9794
123.9	80.69	0.4069	A	0.9794
121.3	82.43	0.0676	A	0.9794
112.1	89.22	0.614	A	0.9794
109.9	90.98	0.3546	A	0.9794
81.74	122.3	0.3073	A	0.9794
71.01	140.8	0.001	A	0.9794
70.62	141.6	0.2433	A	0.9794
50.62	197.5	0.1787	A	0.9794
43.49	230	0.0305	A	0.9794
30.32	329.8	0.0382	A	0.9794
21.29	469.6	0.0292	A	0.9794
15.44	647.8	0.0047	A	0.9794
10.51	951.3	0.0328	A	0.9794
9.523	1050	0.0205	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