NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.195	13.28	A	0.9597
3126	3.199	36.07	A	0.9597
3104	3.222	75.1	A	0.9597
3103	3.223	115	A	0.9597
3100	3.226	77.02	A	0.9597
3099	3.227	18.72	A	0.9597
3099	3.227	154.4	A	0.9597
3097	3.229	3.16	A	0.9597
3093	3.233	6.734	A	0.9597
3092	3.234	14.99	A	0.9597
3091	3.236	15.36	A	0.9597
3083	3.243	16.75	A	0.9597
3083	3.244	5.385	A	0.9597
3081	3.245	6.636	A	0.9597
3079	3.248	5.161	A	0.9597
3079	3.248	3.666	A	0.9597
3072	3.256	0.1996	A	0.9597
3071	3.256	4.897	A	0.9597
3065	3.263	0.4845	A	0.9597
3064	3.263	58.63	A	0.9597
3064	3.264	22.22	A	0.9597
3061	3.267	58.41	A	0.9597
3058	3.271	108.9	A	0.9597
3048	3.281	2.31	A	0.9597
3046	3.283	15.45	A	0.9597
3042	3.287	50.15	A	0.9597
3041	3.288	26.36	A	0.9597
3040	3.289	81.56	A	0.9597
1614	6.196	1.518	A	0.9691
1609	6.214	21	A	0.9691
1607	6.224	54.11	A	0.9691
1605	6.229	63.69	A	0.9691
1603	6.238	40.47	A	0.9691
1597	6.26	57.83	A	0.9691
1590	6.288	693.2	A	0.9691
1583	6.316	908.7	A	0.9691
1576	6.346	2.752	A	0.9691
1574	6.352	1521	A	0.9691
1569	6.373	20.55	A	0.9691
1565	6.39	415.9	A	0.9691
1559	6.416	72.54	A	0.9691
1554	6.434	1012	A	0.9691
1539	6.496	40.88	A	0.9691
1537	6.508	437	A	0.9691
1533	6.523	17.91	A	0.9691
1528	6.546	28.99	A	0.9691
1523	6.567	146.8	A	0.9691
1514	6.603	53.29	A	0.9691
1499	6.673	11.63	A	0.9691
1493	6.696	236.9	A	0.9691
1491	6.709	84.39	A	0.9691
1481	6.751	49.76	A	0.9691
1478	6.767	94.11	A	0.9691
1470	6.804	1.73	A	0.9691
1464	6.828	89.74	A	0.9691
1461	6.844	35.77	A	0.9691
1451	6.893	5.129	A	0.9691
1447	6.909	211.7	A	0.9691
1441	6.939	22.72	A	0.9691
1434	6.974	241	A	0.9691
1432	6.983	319.1	A	0.9691
1418	7.051	215.2	A	0.9691
1412	7.08	11.67	A	0.9691
1399	7.15	14.91	A	0.9691
1387	7.21	41.37	A	0.9691
1376	7.268	36.66	A	0.9691
1372	7.291	61.89	A	0.9691
1362	7.34	77.56	A	0.9691
1359	7.359	22.86	A	0.9691
1349	7.41	7.97	A	0.9691
1348	7.416	70.4	A	0.9691
1343	7.447	53.92	A	0.9691
1338	7.472	63.41	A	0.9691
1331	7.515	44.74	A	0.9691
1325	7.547	939.3	A	0.9691
1324	7.551	151.8	A	0.9691
1322	7.565	159.5	A	0.9691
1319	7.581	59.76	A	0.9691
1316	7.598	53.94	A	0.9691
1312	7.624	56.16	A	0.9691
1302	7.678	9.855	A	0.9691
1301	7.685	1.991	A	0.9691
1295	7.72	826.6	A	0.9691
1292	7.742	120.7	A	0.9691
1282	7.8	711	A	0.9691
1276	7.835	78.47	A	0.9691
1267	7.891	82.09	A	0.9691
1265	7.907	1238	A	0.9691
1257	7.956	189.2	A	0.9691
1253	7.983	2.815	A	0.9691
1244	8.035	198.2	A	0.9691
1242	8.048	180.4	A	0.9691
1242	8.054	63.93	A	0.9691
1238	8.078	192.9	A	0.9691
1232	8.118	84.73	A	0.9691
1230	8.13	102.3	A	0.9691
1223	8.178	2013	A	0.9691
1212	8.25	485.7	A	0.9691
1208	8.277	581.8	A	0.9691
1192	8.39	15.04	A	0.9691
1189	8.41	9.443	A	0.9691
1173	8.529	20.77	A	0.9691
1171	8.543	11.78	A	0.9691
1164	8.592	9.506	A	0.9691
1161	8.613	55.89	A	0.9691
1149	8.703	3.926	A	0.9691
1147	8.721	4.83	A	0.9691
1129	8.855	5.566	A	0.9691
1126	8.881	15.65	A	0.9691
1111	9.003	26.2	A	0.9691
1106	9.045	21.3	A	0.9691
1102	9.073	0.9286	A	0.9691
1095	9.136	2.971	A	0.9691
1089	9.182	16.61	A	0.9691
1073	9.323	17.85	A	0.9794
1071	9.335	7.572	A	0.9794
1063	9.408	17.4	A	0.9794
1062	9.419	115.3	A	0.9794
1061	9.429	1.752	A	0.9794
1057	9.457	13.8	A	0.9794
1034	9.668	36.06	A	0.9794
1026	9.746	9.228	A	0.9794
997.5	10.03	8.507	A	0.9794
996.8	10.03	22.88	A	0.9794
992.6	10.07	71.56	A	0.9794
987.5	10.13	5.362	A	0.9794
943.4	10.6	0.019	A	0.9794
938.2	10.66	5.526	A	0.9794
937.2	10.67	0.0107	A	0.9794
933.6	10.71	0.0005	A	0.9794
916.7	10.91	0.3392	A	0.9794
914.9	10.93	0.2242	A	0.9794
909.1	11	1.948	A	0.9794
900	11.11	0.2266	A	0.9794
896.2	11.16	38.5	A	0.9794
893.8	11.19	0.0673	A	0.9794
892.8	11.2	33.78	A	0.9794
889.1	11.25	0.0361	A	0.9794
886	11.29	0.6405	A	0.9794
865.5	11.55	0.064	A	0.9794
859.2	11.64	0.0309	A	0.9794
855.5	11.69	35.92	A	0.9794
844.9	11.84	0.8977	A	0.9794
842.7	11.87	2.037	A	0.9794
834	11.99	0.928	A	0.9794
830.6	12.04	0.0457	A	0.9794
827.1	12.09	4.769	A	0.9794
808.4	12.37	13.81	A	0.9794
807.9	12.38	3.991	A	0.9794
803.8	12.44	0.2942	A	0.9794
791.3	12.64	7.801	A	0.9794
790.7	12.65	10.65	A	0.9794
786.7	12.71	11.15	A	0.9794
781.8	12.79	46.92	A	0.9794
777.8	12.86	4.8	A	0.9794
775.2	12.9	22.29	A	0.9794
769	13	3.378	A	0.9794
766.4	13.05	31.95	A	0.9794
764.5	13.08	5.443	A	0.9794
764.4	13.08	4.313	A	0.9794
758.3	13.19	7.082	A	0.9794
749.9	13.34	21.83	A	0.9794
747.1	13.38	30.82	A	0.9794
745.5	13.41	53.76	A	0.9794
740.2	13.51	0.6377	A	0.9794
736.6	13.58	0.1048	A	0.9794
734	13.62	24.44	A	0.9794
728.4	13.73	0.2436	A	0.9794
727.7	13.74	4.474	A	0.9794
717.5	13.94	0.0835	A	0.9794
711.8	14.05	0.4589	A	0.9794
709.1	14.1	14.92	A	0.9794
706.7	14.15	2.044	A	0.9794
705.2	14.18	15.42	A	0.9794
696.2	14.36	0.1983	A	0.9794
692.9	14.43	3.222	A	0.9794
688.1	14.53	1.992	A	0.9794
677.7	14.76	0.8552	A	0.9794
675.3	14.81	7.864	A	0.9794
668.7	14.96	0.0502	A	0.9794
658.6	15.18	11.24	A	0.9794
649.1	15.41	22.88	A	0.9794
641.4	15.59	0.2579	A	0.9794
632.8	15.8	0.6203	A	0.9794
631.1	15.84	3.149	A	0.9794
623.8	16.03	2.745	A	0.9794
619.3	16.15	6.325	A	0.9794
617	16.21	0.7766	A	0.9794
613.6	16.3	0.2324	A	0.9794
610	16.39	0.0819	A	0.9794
608.6	16.43	0.0411	A	0.9794
604.1	16.55	0.1259	A	0.9794
599.9	16.67	0.0857	A	0.9794
575.3	17.38	0.3319	A	0.9794
572.3	17.47	21.43	A	0.9794
564.6	17.71	0.6382	A	0.9794
556.1	17.98	0.0246	A	0.9794
547.9	18.25	1.159	A	0.9794
544.6	18.36	5.529	A	0.9794
540.9	18.49	2.771	A	0.9794
539.3	18.54	1.052	A	0.9794
529.4	18.89	1.206	A	0.9794
522.3	19.15	0.2043	A	0.9794
514.1	19.45	0.5011	A	0.9794
498	20.08	8.297	A	0.9794
489.6	20.43	0.3284	A	0.9794
485.8	20.58	6.818	A	0.9794
479.5	20.85	1.198	A	0.9794
476.4	20.99	0.5662	A	0.9794
466.4	21.44	0.6948	A	0.9794
451.7	22.14	0.0502	A	0.9794
446	22.42	7.573	A	0.9794
442.6	22.59	2.54	A	0.9794
439.1	22.78	13.46	A	0.9794
434.3	23.03	1.167	A	0.9794
429.6	23.28	8.171	A	0.9794
425.5	23.5	18.24	A	0.9794
409.4	24.43	0.3193	A	0.9794
405.6	24.66	37.58	A	0.9794
403.6	24.77	1.899	A	0.9794
385.4	25.95	15.32	A	0.9794
384.3	26.02	2.73	A	0.9794
364.3	27.45	7.751	A	0.9794
358.5	27.89	0.137	A	0.9794
337.8	29.6	0.3793	A	0.9794
331.2	30.19	0.0051	A	0.9794
320.1	31.24	0.0061	A	0.9794
307	32.57	0.006	A	0.9794
301.5	33.17	0.4612	A	0.9794
298.2	33.53	0.0909	A	0.9794
287	34.84	0.0426	A	0.9794
279.7	35.75	4.937	A	0.9794
272.9	36.64	0.0003	A	0.9794
259.3	38.56	0.0112	A	0.9794
251.8	39.72	3.047	A	0.9794
229	43.67	1.041	A	0.9794
221.9	45.07	0.1938	A	0.9794
200.3	49.93	1.37	A	0.9794
195.7	51.1	0.397	A	0.9794
155	64.54	0.0431	A	0.9794
137.1	72.94	0.0648	A	0.9794
135.9	73.6	0.5195	A	0.9794
128.1	78.04	0.0307	A	0.9794
125	79.99	1.196	A	0.9794
116.5	85.83	0.2054	A	0.9794
112.2	89.14	0.3596	A	0.9794
109.9	91	0.0548	A	0.9794
70.67	141.5	0.3669	A	0.9794
69.24	144.4	0.1179	A	0.9794
67.96	147.1	0.0401	A	0.9794
53.31	187.6	0.1902	A	0.9794
42.96	232.8	0.0148	A	0.9794
35.67	280.4	0.001	A	0.9794
27.65	361.6	0.0057	A	0.9794
19.69	507.9	0.0169	A	0.9794
15.26	655.2	0.0089	A	0.9794
8.19	1221	0.0117	A	0.9794
2.31	4329	0.0072	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