NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	0.122	A	0.9597
3119	3.206	38.95	B	0.9597
3103	3.223	132.7	B	0.9597
3103	3.223	0.0379	A	0.9597
3098	3.227	0.0285	A	0.9597
3098	3.228	235.5	B	0.9597
3097	3.229	83.03	B	0.9597
3097	3.229	0.7939	A	0.9597
3088	3.238	5.545	B	0.9597
3088	3.238	0.4076	A	0.9597
3083	3.244	2.467	B	0.9597
3083	3.244	0.253	A	0.9597
3081	3.246	0.0007	A	0.9597
3081	3.246	11.94	B	0.9597
3076	3.251	41.44	B	0.9597
3076	3.251	0.0088	A	0.9597
3067	3.261	0.0169	A	0.9597
3067	3.261	8.726	B	0.9597
3057	3.271	0.0841	A	0.9597
3057	3.271	172.7	B	0.9597
3046	3.284	0.2257	A	0.9597
3046	3.284	138.5	B	0.9597
3043	3.286	0.9648	A	0.9597
3043	3.286	178.2	B	0.9597
3040	3.289	0.0043	A	0.9597
3040	3.289	48.34	B	0.9597
1607	6.221	0.003	A	0.9691
1605	6.229	25.02	B	0.9691
1600	6.249	0.3454	A	0.9691
1596	6.267	0.3196	A	0.9691
1590	6.289	58.13	B	0.9691
1584	6.312	0.4371	A	0.9691
1580	6.328	44.72	B	0.9691
1577	6.34	4350	B	0.9691
1575	6.348	0.0764	A	0.9691
1573	6.355	763.2	B	0.9691
1565	6.389	0.05	A	0.9691
1560	6.41	1306	B	0.9691
1548	6.458	0.2808	A	0.9691
1538	6.504	156.4	B	0.9691
1532	6.525	0.0151	A	0.9691
1532	6.529	3.77	B	0.9691
1518	6.589	0.1289	A	0.9691
1499	6.673	12.27	B	0.9691
1489	6.715	0.0038	A	0.9691
1487	6.725	0.0062	A	0.9691
1483	6.744	331.3	B	0.9691
1477	6.771	986	B	0.9691
1476	6.775	0.0001	A	0.9691
1473	6.787	52.88	B	0.9691
1467	6.817	0.0091	A	0.9691
1455	6.872	682	B	0.9691
1449	6.9	0.0175	A	0.9691
1446	6.918	15.74	B	0.9691
1427	7.007	0.2233	A	0.9691
1425	7.019	54.07	B	0.9691
1401	7.136	0.0339	A	0.9691
1391	7.187	56.67	B	0.9691
1386	7.214	107.6	B	0.9691
1383	7.23	0.0146	A	0.9691
1370	7.301	417.4	B	0.9691
1360	7.354	0.0042	A	0.9691
1352	7.395	68.12	B	0.9691
1352	7.398	0.0706	A	0.9691
1346	7.427	23.95	B	0.9691
1345	7.436	0.2376	A	0.9691
1343	7.448	0.1233	A	0.9691
1335	7.489	1252	B	0.9691
1329	7.524	0.0327	A	0.9691
1328	7.532	17.71	B	0.9691
1313	7.619	0.1141	A	0.9691
1311	7.626	201.9	B	0.9691
1302	7.682	51.14	B	0.9691
1300	7.692	0.044	A	0.9691
1293	7.732	0.073	A	0.9691
1292	7.738	23.22	B	0.9691
1286	7.777	0.0333	A	0.9691
1277	7.829	1.151	B	0.9691
1260	7.938	0.0812	A	0.9691
1258	7.951	1258	B	0.9691
1255	7.97	894.1	B	0.9691
1254	7.976	0.0196	A	0.9691
1245	8.03	429.5	B	0.9691
1245	8.032	0.176	A	0.9691
1237	8.086	0.0886	A	0.9691
1233	8.11	169.4	B	0.9691
1230	8.133	0.048	A	0.9691
1218	8.211	5067	B	0.9691
1204	8.306	0.0154	A	0.9691
1202	8.32	10.49	B	0.9691
1193	8.38	0.0137	A	0.9691
1186	8.431	86.68	B	0.9691
1163	8.597	0.0228	A	0.9691
1163	8.6	39.14	B	0.9691
1153	8.672	0.3276	B	0.9691
1151	8.685	0.0026	A	0.9691
1141	8.76	0.6335	B	0.9691
1140	8.77	0.0022	A	0.9691
1116	8.962	0.0001	A	0.9691
1114	8.979	258.6	B	0.9691
1106	9.039	167	B	0.9691
1103	9.067	0.0498	A	0.9691
1100	9.092	8.872	B	0.9691
1098	9.111	0.0904	A	0.9691
1076	9.298	0.8751	B	0.9794
1073	9.321	0.042	A	0.9794
1072	9.328	36.14	B	0.9794
1062	9.42	0.0174	A	0.9794
1058	9.456	238.4	B	0.9794
1043	9.584	0.0732	A	0.9794
1024	9.768	81.99	B	0.9794
997.2	10.03	0.0071	A	0.9794
994.8	10.05	81.61	B	0.9794
989.3	10.11	0.9043	B	0.9794
988.9	10.11	0.0243	A	0.9794
931.3	10.74	0.0003	A	0.9794
930.9	10.74	0.0084	A	0.9794
930.8	10.74	0.0594	B	0.9794
920.3	10.87	0.0041	B	0.9794
919.9	10.87	1.03	A	0.9794
910.7	10.98	0.0092	A	0.9794
910.3	10.99	2.188	B	0.9794
894.8	11.18	0.1851	B	0.9794
894	11.19	0.1635	A	0.9794
880.4	11.36	3.016	A	0.9794
879.2	11.37	0.7389	B	0.9794
864.6	11.57	39.59	B	0.9794
853.8	11.71	124.5	B	0.9794
852.5	11.73	0.6265	B	0.9794
850.3	11.76	0.9201	A	0.9794
842.6	11.87	0.0055	A	0.9794
831.7	12.02	4.704	A	0.9794
831.5	12.03	1.631	B	0.9794
826.6	12.1	1.123	B	0.9794
825.1	12.12	0.5205	A	0.9794
822.4	12.16	1.799	B	0.9794
822.2	12.16	0.534	A	0.9794
807.9	12.38	56.28	B	0.9794
804.4	12.43	25.57	A	0.9794
796.7	12.55	1.433	A	0.9794
793.6	12.6	2.168	B	0.9794
784.3	12.75	1.295	B	0.9794
780	12.82	11.84	A	0.9794
775	12.9	6.179	A	0.9794
770.5	12.98	68.81	A	0.9794
769.7	12.99	0.0895	B	0.9794
751.6	13.31	32.49	A	0.9794
749.4	13.34	3.973	B	0.9794
749	13.35	1.088	B	0.9794
748.9	13.35	0.1073	A	0.9794
737.6	13.56	120.8	A	0.9794
737.6	13.56	3.653	B	0.9794
732.9	13.65	3.377	A	0.9794
730.9	13.68	1.226	B	0.9794
723.9	13.81	1.613	B	0.9794
722.4	13.84	1.208	A	0.9794
719.6	13.9	5.6	B	0.9794
706.4	14.16	0.0012	A	0.9794
698.9	14.31	4.772	B	0.9794
691.6	14.46	0.945	A	0.9794
687.9	14.54	4.277	B	0.9794
680.8	14.69	1.122	A	0.9794
679.2	14.72	0.0807	A	0.9794
676.9	14.77	18.68	B	0.9794
652.5	15.32	8.721	B	0.9794
649.5	15.4	0.0004	A	0.9794
636.5	15.71	1.041	B	0.9794
625.9	15.98	23.17	B	0.9794
622.9	16.05	0.256	A	0.9794
620	16.13	1.941	A	0.9794
612.1	16.34	0.0287	A	0.9794
610.3	16.38	0.5595	B	0.9794
607.6	16.46	0.0122	A	0.9794
605.7	16.51	1.406	B	0.9794
596	16.78	0.6765	A	0.9794
584.7	17.1	0.0058	A	0.9794
582.7	17.16	1.594	B	0.9794
575.9	17.36	0.9773	A	0.9794
564.6	17.71	8.704	B	0.9794
558.2	17.91	4.336	B	0.9794
542.4	18.44	0.0922	A	0.9794
528.4	18.92	0.4045	B	0.9794
527.6	18.95	0.1868	A	0.9794
520.5	19.21	0.0815	B	0.9794
499.6	20.02	33.67	B	0.9794
498.9	20.04	0.0894	A	0.9794
490	20.41	0.0032	B	0.9794
486.1	20.57	0.0008	A	0.9794
477.3	20.95	0.1431	A	0.9794
468.7	21.34	1.899	B	0.9794
465.6	21.48	1.003	A	0.9794
462.3	21.63	51.37	B	0.9794
460.5	21.71	0.2714	A	0.9794
449.8	22.23	151.7	B	0.9794
444.6	22.49	21.67	B	0.9794
440.9	22.68	1.964	A	0.9794
424.4	23.56	0.0994	A	0.9794
411.1	24.33	49.35	B	0.9794
408.9	24.46	1.835	A	0.9794
403.8	24.77	0.0129	A	0.9794
392.1	25.51	3.703	B	0.9794
345.1	28.98	19	B	0.9794
340.2	29.39	0.0058	A	0.9794
332.2	30.11	2.411	B	0.9794
326.5	30.63	0.9344	B	0.9794
317.7	31.48	0.0021	A	0.9794
308.9	32.38	2.385	B	0.9794
308	32.47	0.0078	A	0.9794
303.5	32.95	3.216	B	0.9794
299.8	33.35	0.0023	A	0.9794
288.9	34.62	0.001	A	0.9794
288.6	34.66	0.1009	B	0.9794
266.1	37.58	0.0034	A	0.9794
231.5	43.19	0.1239	A	0.9794
224.6	44.52	3.326	B	0.9794
203.1	49.25	0.059	B	0.9794
177.6	56.31	0.2304	A	0.9794
166.1	60.19	0.0314	A	0.9794
145.9	68.53	0.0891	B	0.9794
126.5	79.06	0.1658	B	0.9794
125.4	79.75	0.5125	A	0.9794
121	82.63	0.6757	A	0.9794
118.9	84.07	0.0235	B	0.9794
107.5	92.99	0.9703	A	0.9794
107	93.48	0.0005	B	0.9794
77.26	129.4	0.1382	A	0.9794
69.6	143.7	0.1421	B	0.9794
63.63	157.1	0.09	A	0.9794
52.12	191.9	0.4356	B	0.9794
25.99	384.8	0.0193	B	0.9794
23.92	418	0.0291	A	0.9794
18.43	542.5	0.0024	B	0.9794
11.59	863.2	0.0026	A	0.9794
7.366	1358	0.0032	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