NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	3.701	A	0.9597
3122	3.203	34.87	A	0.9597
3105	3.221	66.59	A	0.9597
3104	3.221	135	A	0.9597
3103	3.223	72.45	A	0.9597
3100	3.225	52.86	A	0.9597
3100	3.226	141.8	A	0.9597
3099	3.227	51.14	A	0.9597
3096	3.23	16.92	A	0.9597
3091	3.236	2.449	A	0.9597
3089	3.238	2.882	A	0.9597
3085	3.242	6.82	A	0.9597
3084	3.242	4.466	A	0.9597
3083	3.244	13.01	A	0.9597
3082	3.245	2.834	A	0.9597
3080	3.247	2.996	A	0.9597
3078	3.249	20.01	A	0.9597
3070	3.257	3.294	A	0.9597
3070	3.258	0.2446	A	0.9597
3068	3.259	5.926	A	0.9597
3059	3.269	90.22	A	0.9597
3059	3.269	140.3	A	0.9597
3048	3.281	81.95	A	0.9597
3046	3.283	82.5	A	0.9597
3044	3.285	49.74	A	0.9597
3043	3.286	23.33	A	0.9597
3043	3.287	17.96	A	0.9597
3041	3.289	115.8	A	0.9597
1609	6.215	16.06	A	0.9691
1607	6.221	7.441	A	0.9691
1604	6.233	22.63	A	0.9691
1599	6.255	74.79	A	0.9691
1593	6.277	144.2	A	0.9691
1590	6.288	334.3	A	0.9691
1587	6.302	531.3	A	0.9691
1582	6.321	558.8	A	0.9691
1578	6.335	199.9	A	0.9691
1573	6.358	3529	A	0.9691
1569	6.375	233.7	A	0.9691
1565	6.391	2398	A	0.9691
1559	6.413	331.8	A	0.9691
1553	6.438	176.5	A	0.9691
1543	6.479	31.99	A	0.9691
1539	6.497	18.3	A	0.9691
1535	6.516	94.31	A	0.9691
1525	6.559	353.1	A	0.9691
1522	6.569	53.63	A	0.9691
1501	6.661	1.501	A	0.9691
1496	6.683	13.28	A	0.9691
1490	6.711	6.891	A	0.9691
1484	6.737	328.9	A	0.9691
1479	6.76	98.88	A	0.9691
1478	6.767	2.557	A	0.9691
1473	6.788	559.8	A	0.9691
1471	6.798	429.7	A	0.9691
1463	6.835	598	A	0.9691
1453	6.881	72.14	A	0.9691
1446	6.914	5.592	A	0.9691
1445	6.923	37.77	A	0.9691
1427	7.007	41.3	A	0.9691
1420	7.043	3.346	A	0.9691
1414	7.071	12.63	A	0.9691
1397	7.159	5.932	A	0.9691
1394	7.171	13.68	A	0.9691
1387	7.211	14.94	A	0.9691
1377	7.264	96.33	A	0.9691
1367	7.317	288.9	A	0.9691
1355	7.379	25.28	A	0.9691
1353	7.39	77.19	A	0.9691
1351	7.402	3.08	A	0.9691
1349	7.416	0.5543	A	0.9691
1344	7.441	36.35	A	0.9691
1340	7.462	374.4	A	0.9691
1339	7.468	136.7	A	0.9691
1332	7.507	56.61	A	0.9691
1329	7.525	336.6	A	0.9691
1329	7.527	274.1	A	0.9691
1317	7.592	11.95	A	0.9691
1313	7.616	153	A	0.9691
1310	7.633	34.41	A	0.9691
1300	7.69	61.57	A	0.9691
1297	7.708	186.2	A	0.9691
1294	7.728	115.3	A	0.9691
1287	7.772	152.9	A	0.9691
1283	7.794	18.76	A	0.9691
1275	7.84	43.77	A	0.9691
1262	7.922	125.3	A	0.9691
1257	7.953	296.6	A	0.9691
1252	7.985	69.11	A	0.9691
1252	7.989	1546	A	0.9691
1249	8.006	293.6	A	0.9691
1247	8.02	4.103	A	0.9691
1240	8.066	854.5	A	0.9691
1238	8.079	203.7	A	0.9691
1232	8.115	235	A	0.9691
1229	8.134	135.9	A	0.9691
1214	8.234	7211	A	0.9691
1210	8.265	2.762	A	0.9691
1204	8.305	2.711	A	0.9691
1196	8.359	228.6	A	0.9691
1188	8.421	98.81	A	0.9691
1169	8.551	0.2944	A	0.9691
1164	8.588	34.27	A	0.9691
1161	8.615	25.97	A	0.9691
1158	8.638	66.34	A	0.9691
1153	8.676	0.2535	A	0.9691
1142	8.753	0.6573	A	0.9691
1134	8.822	75.8	A	0.9691
1116	8.957	60.87	A	0.9691
1110	9.008	250.2	A	0.9691
1108	9.028	24.83	A	0.9691
1106	9.045	29.42	A	0.9691
1100	9.09	8.681	A	0.9691
1092	9.161	1.654	A	0.9691
1078	9.274	42.5	A	0.9691
1076	9.289	11.99	A	0.9794
1073	9.322	24.87	A	0.9794
1064	9.401	8.364	A	0.9794
1062	9.418	150.9	A	0.9794
1051	9.519	33.12	A	0.9794
1044	9.581	104.9	A	0.9794
1021	9.792	123.6	A	0.9794
997.7	10.02	1.598	A	0.9794
996.2	10.04	11.03	A	0.9794
991.2	10.09	2.865	A	0.9794
989.2	10.11	6.648	A	0.9794
941.4	10.62	2.453	A	0.9794
934.9	10.7	0.0037	A	0.9794
934.6	10.7	0.0354	A	0.9794
923.6	10.83	0.4955	A	0.9794
917.6	10.9	0.0637	A	0.9794
915.8	10.92	0.7068	A	0.9794
914.2	10.94	0.9418	A	0.9794
899.7	11.11	0.6061	A	0.9794
898.8	11.13	0.5011	A	0.9794
884.8	11.3	0.3472	A	0.9794
883.6	11.32	1.513	A	0.9794
880.5	11.36	75.19	A	0.9794
874.6	11.43	3.451	A	0.9794
864.9	11.56	202.8	A	0.9794
854.8	11.7	1.382	A	0.9794
847.2	11.8	7.637	A	0.9794
840	11.9	1.028	A	0.9794
837.7	11.94	16.05	A	0.9794
835.9	11.96	3.592	A	0.9794
834.8	11.98	3.952	A	0.9794
834.2	11.99	1.863	A	0.9794
827.2	12.09	0.9798	A	0.9794
822	12.16	1.771	A	0.9794
807.3	12.39	23.72	A	0.9794
799.9	12.5	7.646	A	0.9794
797.1	12.55	4.266	A	0.9794
793.2	12.61	0.2318	A	0.9794
790.8	12.64	7.662	A	0.9794
785.7	12.73	1.227	A	0.9794
784.5	12.75	2.858	A	0.9794
780.8	12.81	5.256	A	0.9794
776.5	12.88	11.42	A	0.9794
772.9	12.94	39.95	A	0.9794
768.2	13.02	46.77	A	0.9794
752.3	13.29	19.47	A	0.9794
751.4	13.31	8.583	A	0.9794
751.1	13.31	3.235	A	0.9794
747.6	13.38	41.2	A	0.9794
742.4	13.47	0.8436	A	0.9794
739.7	13.52	59.87	A	0.9794
733.8	13.63	14.03	A	0.9794
733.5	13.63	24.57	A	0.9794
732.9	13.64	1.344	A	0.9794
726.4	13.77	1.122	A	0.9794
723.9	13.81	1.051	A	0.9794
713.3	14.02	1.369	A	0.9794
709	14.11	2.376	A	0.9794
702.9	14.23	4.484	A	0.9794
695	14.39	5.799	A	0.9794
688.3	14.53	4.435	A	0.9794
687.5	14.55	10.8	A	0.9794
681.1	14.68	1.661	A	0.9794
679.3	14.72	3.733	A	0.9794
674.7	14.82	0.007	A	0.9794
662.4	15.1	14.98	A	0.9794
644.3	15.52	4.316	A	0.9794
635.4	15.74	0.4383	A	0.9794
629.5	15.88	0.9177	A	0.9794
624.5	16.01	3.127	A	0.9794
623.3	16.04	0.1208	A	0.9794
619.2	16.15	1.154	A	0.9794
616.6	16.22	36.07	A	0.9794
610.8	16.37	2.979	A	0.9794
609.4	16.41	0.9326	A	0.9794
608.3	16.44	4.717	A	0.9794
603.2	16.58	0.5349	A	0.9794
599.1	16.69	1.206	A	0.9794
581.1	17.21	1.122	A	0.9794
570.3	17.54	0.9174	A	0.9794
566	17.67	12.11	A	0.9794
561	17.83	2.435	A	0.9794
551.5	18.13	4.65	A	0.9794
548.8	18.22	2.285	A	0.9794
530.9	18.83	0.1573	A	0.9794
527.8	18.95	0.3103	A	0.9794
520.2	19.22	7.729	A	0.9794
513.9	19.46	0.1134	A	0.9794
503.7	19.85	8.665	A	0.9794
500.4	19.98	16.15	A	0.9794
495	20.2	0.2895	A	0.9794
487.1	20.53	0.5763	A	0.9794
477.1	20.96	0.3014	A	0.9794
474.2	21.09	8.607	A	0.9794
470	21.28	2.503	A	0.9794
465.3	21.49	4.979	A	0.9794
462.6	21.62	19.5	A	0.9794
453.3	22.06	223	A	0.9794
443.5	22.55	8.736	A	0.9794
441.4	22.66	0.7605	A	0.9794
429.6	23.27	6.116	A	0.9794
420.7	23.77	16.88	A	0.9794
413.1	24.21	11.23	A	0.9794
410.4	24.37	28.02	A	0.9794
401.8	24.89	3.171	A	0.9794
396.1	25.24	3.892	A	0.9794
376.1	26.59	39.16	A	0.9794
342.1	29.23	0.6502	A	0.9794
336.2	29.75	2.484	A	0.9794
329.5	30.35	0.6841	A	0.9794
314.8	31.77	1.594	A	0.9794
312.9	31.95	0.6167	A	0.9794
309.9	32.27	0.0588	A	0.9794
306.1	32.67	0.3009	A	0.9794
303.1	33	0.1919	A	0.9794
293.5	34.07	12.7	A	0.9794
292	34.25	1.904	A	0.9794
286.2	34.94	0.7803	A	0.9794
284.2	35.19	0.0029	A	0.9794
251.9	39.7	0.6833	A	0.9794
245.1	40.81	0.0895	A	0.9794
218.9	45.68	0.625	A	0.9794
205	48.79	2.975	A	0.9794
184.4	54.23	0.2033	A	0.9794
148.6	67.3	0.1282	A	0.9794
146.3	68.37	0.2355	A	0.9794
142.9	69.97	0.071	A	0.9794
125.1	79.96	0.3758	A	0.9794
124	80.64	1.254	A	0.9794
118.3	84.51	0.174	A	0.9794
115.5	86.55	0.5996	A	0.9794
107.3	93.21	0.275	A	0.9794
102.6	97.46	0.5679	A	0.9794
75.8	131.9	0.1353	A	0.9794
69.5	143.9	0.0254	A	0.9794
65.47	152.7	0.1156	A	0.9794
46.42	215.4	0.2088	A	0.9794
29.92	334.2	0.0294	A	0.9794
26.46	378	0.0202	A	0.9794
22.25	449.5	0.0101	A	0.9794
14.73	679	0.0064	A	0.9794
9.229	1084	0.015	A	0.9794
6.106	1638	0.001	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