NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	11.64	A	0.9597
3144	3.181	14.97	A	0.9597
3136	3.189	16.58	A	0.9597
3124	3.202	10.16	A	0.9597
3112	3.213	35.74	A	0.9597
3110	3.216	30.87	A	0.9597
3109	3.217	37.14	A	0.9597
3109	3.217	62.75	A	0.9597
3098	3.228	11.16	A	0.9597
3097	3.229	1.88	A	0.9597
3094	3.232	18.74	A	0.9597
3093	3.233	8.818	A	0.9597
3093	3.233	14.13	A	0.9597
3092	3.234	6.759	A	0.9597
3090	3.237	1.077	A	0.9597
3089	3.238	5.567	A	0.9597
3088	3.238	1.637	A	0.9597
3084	3.243	9.859	A	0.9597
3074	3.253	37.06	A	0.9597
3073	3.254	44.34	A	0.9597
3073	3.254	36.7	A	0.9597
3072	3.255	31.69	A	0.9597
3063	3.265	15.05	A	0.9597
3063	3.265	24.66	A	0.9597
3059	3.269	0.6985	A	0.9597
3059	3.269	1.006	A	0.9597
3059	3.269	0.4074	A	0.9597
3058	3.27	0.4402	A	0.9597
1618	6.179	0.0375	A	0.9691
1615	6.191	0.7262	A	0.9691
1615	6.193	0.64	A	0.9691
1612	6.203	1.044	A	0.9691
1611	6.209	1.257	A	0.9691
1602	6.241	5.63	A	0.9691
1602	6.242	11.73	A	0.9691
1601	6.245	9.6	A	0.9691
1600	6.25	4.243	A	0.9691
1594	6.273	0.6612	A	0.9691
1590	6.291	3.886	A	0.9691
1583	6.317	0.2907	A	0.9691
1581	6.327	2.142	A	0.9691
1580	6.33	0.3756	A	0.9691
1576	6.346	0.6577	A	0.9691
1570	6.369	2.068	A	0.9691
1552	6.445	1.257	A	0.9691
1542	6.484	11.9	A	0.9691
1530	6.537	6.816	A	0.9691
1524	6.562	19.21	A	0.9691
1505	6.643	15.44	A	0.9691
1500	6.665	26.43	A	0.9691
1496	6.686	3.181	A	0.9691
1492	6.701	0.5996	A	0.9691
1481	6.754	4.498	A	0.9691
1474	6.785	6.765	A	0.9691
1466	6.819	16.08	A	0.9691
1464	6.83	17.61	A	0.9691
1464	6.833	0.7452	A	0.9691
1453	6.882	8.872	A	0.9691
1450	6.895	2.615	A	0.9691
1438	6.956	22.17	A	0.9691
1435	6.967	22.33	A	0.9691
1433	6.979	19.5	A	0.9691
1419	7.049	3.231	A	0.9691
1414	7.072	18.31	A	0.9691
1401	7.139	5.535	A	0.9691
1383	7.228	29.19	A	0.9691
1374	7.278	11.78	A	0.9691
1370	7.302	16.09	A	0.9691
1365	7.327	3.878	A	0.9691
1363	7.336	16.01	A	0.9691
1351	7.401	3.83	A	0.9691
1350	7.409	7.014	A	0.9691
1341	7.459	0.3607	A	0.9691
1334	7.497	0.0899	A	0.9691
1333	7.504	3.11	A	0.9691
1331	7.512	1.895	A	0.9691
1328	7.53	0.3654	A	0.9691
1327	7.537	2.539	A	0.9691
1325	7.549	0.3862	A	0.9691
1318	7.586	6.936	A	0.9691
1315	7.607	4.277	A	0.9691
1305	7.665	0.1653	A	0.9691
1304	7.667	0.6725	A	0.9691
1301	7.686	6.155	A	0.9691
1292	7.738	0.163	A	0.9691
1287	7.769	1.567	A	0.9691
1278	7.823	0.0247	A	0.9691
1274	7.85	1.479	A	0.9691
1265	7.905	1.001	A	0.9691
1256	7.962	3.137	A	0.9691
1253	7.984	0.0651	A	0.9691
1248	8.015	4.727	A	0.9691
1241	8.06	0.7695	A	0.9691
1239	8.071	0.048	A	0.9691
1236	8.093	0.6306	A	0.9691
1218	8.208	1.92	A	0.9691
1217	8.217	0.6385	A	0.9691
1212	8.249	0.799	A	0.9691
1205	8.296	1.448	A	0.9691
1184	8.447	2.712	A	0.9691
1180	8.478	4.178	A	0.9691
1176	8.504	1.332	A	0.9691
1173	8.524	2.888	A	0.9691
1167	8.565	0.4736	A	0.9691
1166	8.578	0.4026	A	0.9691
1163	8.6	0.0078	A	0.9691
1142	8.757	0.774	A	0.9691
1132	8.832	0.8862	A	0.9691
1130	8.852	0.515	A	0.9691
1116	8.959	1.46	A	0.9691
1111	9.004	2.1	A	0.9691
1107	9.033	0.0327	A	0.9691
1095	9.133	1.335	A	0.9691
1090	9.175	1.776	A	0.9691
1079	9.272	1.464	A	0.9691
1075	9.302	4.941	A	0.9794
1073	9.322	1.609	A	0.9794
1070	9.35	2.987	A	0.9794
1064	9.401	6.263	A	0.9794
1055	9.475	0.1237	A	0.9794
1053	9.498	1.25	A	0.9794
1039	9.623	2.347	A	0.9794
1008	9.922	0.9218	A	0.9794
1007	9.928	1.295	A	0.9794
999	10.01	1.123	A	0.9794
990.9	10.09	0.0322	A	0.9794
958.9	10.43	0.0008	A	0.9794
956.9	10.45	0.0109	A	0.9794
956.3	10.46	0.0026	A	0.9794
953	10.49	0.0034	A	0.9794
940.1	10.64	0.417	A	0.9794
939.2	10.65	0.2415	A	0.9794
929.8	10.75	0.2475	A	0.9794
920.1	10.87	1.889	A	0.9794
916	10.92	0.6546	A	0.9794
915.2	10.93	0.045	A	0.9794
913.7	10.94	1.165	A	0.9794
907.9	11.01	0.0679	A	0.9794
907.8	11.02	0.3725	A	0.9794
903.2	11.07	0.0115	A	0.9794
871.1	11.48	0.7991	A	0.9794
863.5	11.58	0.4605	A	0.9794
853.5	11.72	3.291	A	0.9794
852.2	11.73	0.5967	A	0.9794
851.2	11.75	0.6324	A	0.9794
848.7	11.78	0.2275	A	0.9794
846.3	11.82	0.6778	A	0.9794
845.2	11.83	3.965	A	0.9794
838	11.93	1.072	A	0.9794
821.1	12.18	31.18	A	0.9794
817.5	12.23	0.746	A	0.9794
813.9	12.29	0.1776	A	0.9794
801.7	12.47	30.52	A	0.9794
796.7	12.55	7.984	A	0.9794
795.2	12.58	0.3795	A	0.9794
790.8	12.65	27.53	A	0.9794
781.7	12.79	3.705	A	0.9794
780.1	12.82	6.307	A	0.9794
772.8	12.94	0.0741	A	0.9794
765.8	13.06	0.8107	A	0.9794
757.9	13.19	0.2269	A	0.9794
754.8	13.25	73.59	A	0.9794
753.7	13.27	40.69	A	0.9794
753.4	13.27	24.02	A	0.9794
751.1	13.31	1.055	A	0.9794
744.1	13.44	36.17	A	0.9794
741.4	13.49	0.6098	A	0.9794
734.6	13.61	1.198	A	0.9794
730.9	13.68	1.868	A	0.9794
730	13.7	3.039	A	0.9794
724.6	13.8	0.818	A	0.9794
713.9	14.01	11.84	A	0.9794
711.6	14.05	3.232	A	0.9794
706.6	14.15	3.835	A	0.9794
702.6	14.23	1.166	A	0.9794
695.2	14.39	0.112	A	0.9794
686.8	14.56	0.471	A	0.9794
686	14.58	1.133	A	0.9794
676.3	14.79	0.0397	A	0.9794
669.9	14.93	0.311	A	0.9794
667.6	14.98	1.769	A	0.9794
653.9	15.29	2.213	A	0.9794
651.6	15.35	0.2182	A	0.9794
641.5	15.59	2.826	A	0.9794
638	15.67	0.3277	A	0.9794
633.7	15.78	5.604	A	0.9794
627.4	15.94	4.954	A	0.9794
623.2	16.05	0.6863	A	0.9794
619.7	16.14	2.786	A	0.9794
615.1	16.26	3.181	A	0.9794
609.5	16.41	1.138	A	0.9794
604.9	16.53	5.455	A	0.9794
600.2	16.66	0.0812	A	0.9794
577.3	17.32	0.4813	A	0.9794
573.4	17.44	2.863	A	0.9794
570.7	17.52	1.513	A	0.9794
564	17.73	0.5663	A	0.9794
554.9	18.02	0.0797	A	0.9794
549.2	18.21	9.861	A	0.9794
545.5	18.33	2.659	A	0.9794
542	18.45	0.2849	A	0.9794
535.2	18.68	0.9813	A	0.9794
535	18.69	0.7801	A	0.9794
524.8	19.06	1.197	A	0.9794
515.2	19.41	0.1747	A	0.9794
497.5	20.1	1.436	A	0.9794
486.1	20.57	0.015	A	0.9794
484.1	20.66	2.689	A	0.9794
476.9	20.97	0.5487	A	0.9794
471.2	21.22	5.986	A	0.9794
452.7	22.09	1.034	A	0.9794
449.3	22.26	0.9765	A	0.9794
447.5	22.35	1.309	A	0.9794
442.8	22.58	0.1258	A	0.9794
433.7	23.05	0.0442	A	0.9794
426.9	23.43	0.0286	A	0.9794
418.7	23.88	1.077	A	0.9794
416.1	24.03	0.2087	A	0.9794
405.3	24.67	0.7652	A	0.9794
394.6	25.34	0.5119	A	0.9794
388.3	25.76	1.922	A	0.9794
381.9	26.19	0.1547	A	0.9794
365.2	27.38	0.1884	A	0.9794
351.3	28.47	0.0601	A	0.9794
344.4	29.03	0.4424	A	0.9794
340.4	29.38	0.1403	A	0.9794
310.8	32.18	1.083	A	0.9794
304.2	32.87	0.1241	A	0.9794
299.7	33.37	0.115	A	0.9794
292.4	34.2	0.0585	A	0.9794
275.7	36.28	0.0206	A	0.9794
274.9	36.37	0.0191	A	0.9794
263.8	37.91	0.0669	A	0.9794
252.6	39.59	0.1875	A	0.9794
249.5	40.09	0.1958	A	0.9794
221	45.25	0.201	A	0.9794
211.5	47.27	0.1328	A	0.9794
176.5	56.64	0.4048	A	0.9794
171.2	58.41	0.2193	A	0.9794
159.8	62.57	0.0231	A	0.9794
157.3	63.56	0.0424	A	0.9794
143.3	69.8	0.1165	A	0.9794
136.2	73.4	1.212	A	0.9794
134	74.6	0.0687	A	0.9794
121.4	82.37	0.1097	A	0.9794
111.4	89.8	0.0036	A	0.9794
92.76	107.8	0.0106	A	0.9794
77.2	129.5	0.284	A	0.9794
72.58	137.8	0.4646	A	0.9794
69.82	143.2	0.0213	A	0.9794
58.35	171.4	0.0529	A	0.9794
55.33	180.7	0.0124	A	0.9794
46.19	216.5	0.4301	A	0.9794
39.8	251.3	0.0037	A	0.9794
18.29	546.8	0.0545	A	0.9794
11.78	849.2	0.0003	A	0.9794
8.491	1178	0.0005	A	0.9794
5.34	1873	0.0017	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