NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	12.36	A	0.9597
3142	3.182	13.25	A	0.9597
3114	3.211	61.53	A	0.9597
3111	3.214	27.92	A	0.9597
3110	3.216	28.85	A	0.9597
3109	3.216	54.46	A	0.9597
3106	3.219	2.601	A	0.9597
3098	3.228	10.07	A	0.9597
3097	3.229	9.384	A	0.9597
3094	3.232	16.02	A	0.9597
3093	3.233	3.046	A	0.9597
3092	3.234	5.92	A	0.9597
3090	3.237	0.353	A	0.9597
3089	3.237	6.638	A	0.9597
3084	3.243	6.733	A	0.9597
3083	3.243	1.15	A	0.9597
3073	3.254	24.3	A	0.9597
3073	3.254	50.18	A	0.9597
3073	3.254	46.02	A	0.9597
3063	3.265	18.26	A	0.9597
3063	3.265	25.07	A	0.9597
3059	3.269	1.47	A	0.9597
3059	3.269	0.5733	A	0.9597
3059	3.269	1.045	A	0.9597
1616	6.19	0.6803	A	0.9691
1615	6.191	1.351	A	0.9691
1615	6.193	0.6225	A	0.9691
1606	6.226	2.458	A	0.9691
1605	6.231	4.677	A	0.9691
1603	6.237	18.75	A	0.9691
1601	6.245	17.38	A	0.9691
1598	6.256	2.933	A	0.9691
1593	6.277	1.065	A	0.9691
1589	6.295	0.6759	A	0.9691
1585	6.308	1.155	A	0.9691
1584	6.312	1.135	A	0.9691
1579	6.332	1.002	A	0.9691
1565	6.391	0.1582	A	0.9691
1554	6.437	0.3545	A	0.9691
1542	6.483	4.707	A	0.9691
1531	6.53	8.623	A	0.9691
1527	6.55	7.977	A	0.9691
1505	6.644	1.81	A	0.9691
1497	6.678	0.7454	A	0.9691
1493	6.698	4.071	A	0.9691
1482	6.749	3.558	A	0.9691
1478	6.764	17.22	A	0.9691
1475	6.778	3.889	A	0.9691
1466	6.823	20.5	A	0.9691
1461	6.845	7.085	A	0.9691
1455	6.871	8.342	A	0.9691
1447	6.909	33.28	A	0.9691
1434	6.973	6.188	A	0.9691
1426	7.014	0.0595	A	0.9691
1420	7.044	17.58	A	0.9691
1408	7.102	9.176	A	0.9691
1397	7.159	0.6003	A	0.9691
1386	7.215	9.934	A	0.9691
1376	7.268	2.922	A	0.9691
1371	7.295	27.34	A	0.9691
1366	7.32	3.751	A	0.9691
1365	7.325	0.4406	A	0.9691
1357	7.369	6.684	A	0.9691
1349	7.414	9.09	A	0.9691
1346	7.428	11.03	A	0.9691
1337	7.48	0.1045	A	0.9691
1334	7.498	0.2629	A	0.9691
1333	7.503	1.215	A	0.9691
1328	7.53	9.351	A	0.9691
1320	7.575	0.2032	A	0.9691
1316	7.6	2.55	A	0.9691
1312	7.624	1.774	A	0.9691
1306	7.658	1.55	A	0.9691
1302	7.681	0.0334	A	0.9691
1299	7.698	4.935	A	0.9691
1282	7.799	2.545	A	0.9691
1278	7.826	0.6548	A	0.9691
1270	7.872	1.922	A	0.9691
1267	7.893	2.298	A	0.9691
1256	7.961	0.4033	A	0.9691
1253	7.984	5.076	A	0.9691
1252	7.986	2.224	A	0.9691
1240	8.064	2.174	A	0.9691
1233	8.113	0.8283	A	0.9691
1226	8.155	2.537	A	0.9691
1214	8.236	0.7869	A	0.9691
1208	8.275	0.3306	A	0.9691
1201	8.327	0.78	A	0.9691
1185	8.437	2.841	A	0.9691
1176	8.504	1.048	A	0.9691
1171	8.538	3.234	A	0.9691
1169	8.556	1.156	A	0.9691
1165	8.582	1.553	A	0.9691
1152	8.683	0.2633	A	0.9691
1140	8.774	0.6689	A	0.9691
1136	8.804	0.2491	A	0.9691
1131	8.838	1.074	A	0.9691
1114	8.979	1.419	A	0.9691
1111	9.002	3.232	A	0.9691
1094	9.143	0.794	A	0.9691
1084	9.226	0.3076	A	0.9691
1083	9.236	2.763	A	0.9691
1074	9.31	2.328	A	0.9794
1070	9.346	4.701	A	0.9794
1063	9.409	2.378	A	0.9794
1058	9.454	2.515	A	0.9794
1053	9.494	0.1054	A	0.9794
1042	9.6	1.668	A	0.9794
1007	9.929	0.3063	A	0.9794
1006	9.941	3.122	A	0.9794
990.4	10.1	0.2518	A	0.9794
957.8	10.44	0.0102	A	0.9794
956.5	10.46	0.0077	A	0.9794
956.1	10.46	0.0008	A	0.9794
940.1	10.64	0.0704	A	0.9794
939.5	10.64	0.5099	A	0.9794
929.4	10.76	0.8313	A	0.9794
920.7	10.86	0.189	A	0.9794
919.1	10.88	0.828	A	0.9794
913.4	10.95	0.4444	A	0.9794
911	10.98	0.6345	A	0.9794
902.8	11.08	0.8509	A	0.9794
898.5	11.13	0.6827	A	0.9794
898.3	11.13	0.3286	A	0.9794
869.9	11.5	0.5731	A	0.9794
869.7	11.5	1.546	A	0.9794
863.5	11.58	0.0862	A	0.9794
847.1	11.8	0.0633	A	0.9794
846.9	11.81	0.8229	A	0.9794
844.8	11.84	0.0339	A	0.9794
841.1	11.89	2.113	A	0.9794
820.9	12.18	2.065	A	0.9794
816.2	12.25	12.46	A	0.9794
809.9	12.35	1.145	A	0.9794
802.9	12.46	3.362	A	0.9794
797.8	12.53	7.306	A	0.9794
794	12.59	76.7	A	0.9794
788.4	12.68	2.861	A	0.9794
784.4	12.75	7.343	A	0.9794
782.8	12.77	5.338	A	0.9794
768.2	13.02	0.9701	A	0.9794
757.8	13.2	16.05	A	0.9794
753.3	13.27	63.28	A	0.9794
752.6	13.29	36.41	A	0.9794
750.1	13.33	0.4074	A	0.9794
748.4	13.36	0.3705	A	0.9794
746.6	13.39	14.77	A	0.9794
739.1	13.53	25.77	A	0.9794
732.9	13.65	0.9388	A	0.9794
732.2	13.66	2.03	A	0.9794
726.2	13.77	0.0923	A	0.9794
718.3	13.92	1.528	A	0.9794
709.9	14.09	0.1387	A	0.9794
704.4	14.2	0.5597	A	0.9794
700.1	14.28	0.3663	A	0.9794
681.8	14.67	0.8559	A	0.9794
675.7	14.8	0.7491	A	0.9794
672.3	14.87	2.777	A	0.9794
666.9	14.99	0.9769	A	0.9794
666.7	15	1.757	A	0.9794
653.9	15.29	4.972	A	0.9794
646.4	15.47	2.741	A	0.9794
639.6	15.64	0.0563	A	0.9794
633	15.8	2.018	A	0.9794
623.1	16.05	6.897	A	0.9794
618	16.18	0.7024	A	0.9794
617.2	16.2	1.063	A	0.9794
610.1	16.39	0.278	A	0.9794
608.4	16.44	0.3299	A	0.9794
604.1	16.55	2.247	A	0.9794
601.7	16.62	2.324	A	0.9794
577	17.33	0.1445	A	0.9794
573.8	17.43	0.4151	A	0.9794
570.3	17.54	0.0738	A	0.9794
563.5	17.75	1.455	A	0.9794
558.9	17.89	6.705	A	0.9794
543.4	18.4	0.1461	A	0.9794
537	18.62	1.43	A	0.9794
535.7	18.67	4.763	A	0.9794
529.1	18.9	3.584	A	0.9794
522	19.16	1.918	A	0.9794
505.2	19.8	0.4165	A	0.9794
496.3	20.15	0.2207	A	0.9794
490	20.41	2.81	A	0.9794
482.5	20.72	0.7194	A	0.9794
477.1	20.96	0.1047	A	0.9794
467.6	21.38	0.0648	A	0.9794
455.3	21.96	1.909	A	0.9794
448.2	22.31	2.034	A	0.9794
446.1	22.42	1.601	A	0.9794
441.2	22.66	0.9719	A	0.9794
436	22.93	0.0204	A	0.9794
418.5	23.9	0.6121	A	0.9794
414	24.15	0.2985	A	0.9794
390.8	25.59	0.464	A	0.9794
379.2	26.37	0.12	A	0.9794
373.7	26.76	0.1983	A	0.9794
359.6	27.81	0.4269	A	0.9794
345.1	28.98	0.0952	A	0.9794
333.1	30.02	0.3117	A	0.9794
329.4	30.36	0.015	A	0.9794
309.3	32.33	0.0977	A	0.9794
299.4	33.4	0.0291	A	0.9794
294.7	33.93	0.0046	A	0.9794
289.2	34.58	0.0213	A	0.9794
278	35.97	0.055	A	0.9794
268.3	37.28	0.2924	A	0.9794
244.2	40.95	0.0769	A	0.9794
241	41.49	0.1825	A	0.9794
222.9	44.85	0.2974	A	0.9794
202	49.5	0.5382	A	0.9794
198.8	50.31	0.1637	A	0.9794
167.9	59.56	0.0657	A	0.9794
155.9	64.14	0.2	A	0.9794
150.9	66.25	0.3336	A	0.9794
133.9	74.69	0.1331	A	0.9794
124.6	80.29	1.387	A	0.9794
113.1	88.42	0.0137	A	0.9794
100.3	99.69	0.1077	A	0.9794
89.35	111.9	0.0089	A	0.9794
75.08	133.2	0.4433	A	0.9794
70.75	141.3	0.0918	A	0.9794
58.51	170.9	0.0062	A	0.9794
51.12	195.6	0.3113	A	0.9794
27.71	360.9	0.0241	A	0.9794
22.73	440	0.0906	A	0.9794
9.92	1008	0.0012	A	0.9794
7.228	1383	0.0004	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