NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	3.869	A	0.9597
3143	3.182	18.24	A	0.9597
3131	3.194	7.092	A	0.9597
3127	3.198	78.41	A	0.9597
3125	3.2	77.58	A	0.9597
3120	3.206	5.535	A	0.9597
3119	3.207	130.2	A	0.9597
3118	3.207	22.23	A	0.9597
3116	3.209	4.626	A	0.9597
3107	3.219	7.672	A	0.9597
3104	3.221	2.418	A	0.9597
3103	3.223	15.77	A	0.9597
3101	3.225	4.969	A	0.9597
3099	3.226	6.747	A	0.9597
3098	3.228	21.22	A	0.9597
3097	3.229	11.46	A	0.9597
3097	3.229	3.683	A	0.9597
3095	3.231	5.785	A	0.9597
3095	3.231	5.583	A	0.9597
3085	3.241	24.78	A	0.9597
3085	3.242	14.46	A	0.9597
3083	3.244	47.77	A	0.9597
3081	3.246	5.968	A	0.9597
3077	3.25	15.5	A	0.9597
3075	3.253	11.11	A	0.9597
3074	3.254	1.327	A	0.9597
3072	3.255	0.7335	A	0.9597
3070	3.257	0.3335	A	0.9597
1613	6.199	2.179	A	0.9691
1613	6.201	0.7606	A	0.9691
1609	6.214	5.032	A	0.9691
1601	6.247	79.33	A	0.9691
1599	6.253	1.165	A	0.9691
1588	6.296	429.5	A	0.9691
1585	6.307	33.2	A	0.9691
1583	6.318	252.4	A	0.9691
1579	6.334	176.2	A	0.9691
1576	6.346	544	A	0.9691
1575	6.351	5.579	A	0.9691
1572	6.363	2942	A	0.9691
1557	6.421	50.82	A	0.9691
1555	6.433	236.1	A	0.9691
1548	6.458	190.4	A	0.9691
1545	6.472	8.359	A	0.9691
1542	6.487	9.695	A	0.9691
1528	6.545	17.07	A	0.9691
1515	6.601	195.1	A	0.9691
1501	6.661	286	A	0.9691
1499	6.671	32.5	A	0.9691
1494	6.695	13.73	A	0.9691
1490	6.71	14.15	A	0.9691
1485	6.735	58.19	A	0.9691
1476	6.774	11.62	A	0.9691
1473	6.789	5.599	A	0.9691
1472	6.794	62.83	A	0.9691
1471	6.799	7.691	A	0.9691
1458	6.858	10.73	A	0.9691
1455	6.874	37.75	A	0.9691
1442	6.935	2.952	A	0.9691
1440	6.943	0.9621	A	0.9691
1437	6.958	1.548	A	0.9691
1423	7.026	1.411	A	0.9691
1415	7.069	10.59	A	0.9691
1409	7.098	9.482	A	0.9691
1392	7.184	47.77	A	0.9691
1383	7.233	18.36	A	0.9691
1378	7.255	78.9	A	0.9691
1375	7.275	25.68	A	0.9691
1368	7.308	32.86	A	0.9691
1365	7.325	65.03	A	0.9691
1354	7.387	52.46	A	0.9691
1350	7.409	63.9	A	0.9691
1348	7.42	0.1236	A	0.9691
1341	7.454	70.39	A	0.9691
1338	7.472	118.2	A	0.9691
1336	7.484	273.2	A	0.9691
1330	7.518	379.1	A	0.9691
1329	7.524	13.37	A	0.9691
1323	7.561	228	A	0.9691
1315	7.603	224.6	A	0.9691
1312	7.62	644.6	A	0.9691
1304	7.666	74.7	A	0.9691
1303	7.673	6.429	A	0.9691
1292	7.738	38.69	A	0.9691
1286	7.778	7.376	A	0.9691
1280	7.812	6.848	A	0.9691
1277	7.83	134.9	A	0.9691
1273	7.854	3.5	A	0.9691
1268	7.887	27.68	A	0.9691
1263	7.919	12.15	A	0.9691
1253	7.983	188	A	0.9691
1252	7.988	1027	A	0.9691
1249	8.006	55.43	A	0.9691
1241	8.061	164.4	A	0.9691
1233	8.109	1492	A	0.9691
1231	8.124	201.8	A	0.9691
1218	8.213	498	A	0.9691
1203	8.313	24.35	A	0.9691
1199	8.341	10.74	A	0.9691
1195	8.368	46.5	A	0.9691
1192	8.389	31.54	A	0.9691
1178	8.488	20.95	A	0.9691
1175	8.508	1.052	A	0.9691
1174	8.518	60.34	A	0.9691
1169	8.555	3.299	A	0.9691
1156	8.653	11.59	A	0.9691
1147	8.718	0.754	A	0.9691
1130	8.851	54.24	A	0.9691
1123	8.901	0.7774	A	0.9691
1119	8.935	146.6	A	0.9691
1113	8.987	54.49	A	0.9691
1108	9.022	237.7	A	0.9691
1092	9.158	0.3005	A	0.9691
1089	9.185	2.208	A	0.9691
1088	9.193	3.311	A	0.9691
1081	9.246	3.799	A	0.9794
1071	9.34	1.551	A	0.9794
1068	9.364	7.303	A	0.9794
1059	9.447	109.5	A	0.9794
1057	9.464	13.81	A	0.9794
1050	9.521	41.03	A	0.9794
1027	9.738	12.84	A	0.9794
1002	9.978	21.12	A	0.9794
1001	9.987	19.84	A	0.9794
992.2	10.08	0.0483	A	0.9794
990	10.1	0.2074	A	0.9794
977.9	10.23	0.0031	A	0.9794
973.7	10.27	0.0112	A	0.9794
973.3	10.27	0.0132	A	0.9794
959.2	10.43	0.0425	A	0.9794
955	10.47	0.1263	A	0.9794
952.6	10.5	0.1875	A	0.9794
945.4	10.58	15.04	A	0.9794
943	10.6	0.079	A	0.9794
934.7	10.7	0.4769	A	0.9794
927	10.79	0.1759	A	0.9794
923.9	10.82	0.532	A	0.9794
913.9	10.94	0.1069	A	0.9794
894.3	11.18	52.21	A	0.9794
892.3	11.21	0.6526	A	0.9794
887	11.27	1.549	A	0.9794
885	11.3	0.5357	A	0.9794
878.1	11.39	4.67	A	0.9794
871	11.48	46.98	A	0.9794
858.5	11.65	8.312	A	0.9794
855.8	11.69	1.636	A	0.9794
850.6	11.76	0.0142	A	0.9794
847.4	11.8	7.021	A	0.9794
844.7	11.84	16.55	A	0.9794
830.7	12.04	5.442	A	0.9794
823.1	12.15	3.664	A	0.9794
816.1	12.25	4.263	A	0.9794
815.2	12.27	6.356	A	0.9794
808.6	12.37	17.96	A	0.9794
799.8	12.5	0.9867	A	0.9794
795.8	12.57	34.65	A	0.9794
793.4	12.6	24.38	A	0.9794
791.9	12.63	3.475	A	0.9794
776.1	12.88	26.54	A	0.9794
772.1	12.95	97.34	A	0.9794
760	13.16	5.21	A	0.9794
757	13.21	29.3	A	0.9794
755.2	13.24	131.3	A	0.9794
754.7	13.25	38.57	A	0.9794
750.3	13.33	5.253	A	0.9794
747.7	13.37	2.416	A	0.9794
745.4	13.41	0.9672	A	0.9794
738.9	13.53	3.671	A	0.9794
732.2	13.66	2.63	A	0.9794
729.4	13.71	5.809	A	0.9794
720.5	13.88	5.372	A	0.9794
718.1	13.93	1.226	A	0.9794
710.7	14.07	0.3151	A	0.9794
708.8	14.11	0.1867	A	0.9794
698.5	14.32	13.19	A	0.9794
696.7	14.35	0.4343	A	0.9794
694.8	14.39	7.859	A	0.9794
681.2	14.68	2.755	A	0.9794
677.7	14.76	126.4	A	0.9794
658.3	15.19	16.38	A	0.9794
657.1	15.22	1.929	A	0.9794
655.2	15.26	1.576	A	0.9794
647.1	15.45	1.978	A	0.9794
645.2	15.5	0.6638	A	0.9794
628.1	15.92	103.2	A	0.9794
623.5	16.04	2.409	A	0.9794
622.3	16.07	0.8791	A	0.9794
613.7	16.29	3.602	A	0.9794
612.1	16.34	13.52	A	0.9794
607.7	16.45	2.878	A	0.9794
605.9	16.5	4.088	A	0.9794
596.8	16.75	0.3198	A	0.9794
593.5	16.85	1.904	A	0.9794
581.4	17.2	0.2339	A	0.9794
575.3	17.38	0.0921	A	0.9794
569.7	17.55	0.4767	A	0.9794
564.6	17.71	0.2684	A	0.9794
547.7	18.26	0.1239	A	0.9794
543.8	18.39	0.3766	A	0.9794
539.6	18.53	0.255	A	0.9794
532.8	18.77	0.3179	A	0.9794
520.5	19.21	0.2747	A	0.9794
518.4	19.29	3.397	A	0.9794
503.5	19.86	0.9272	A	0.9794
497.5	20.1	0.0753	A	0.9794
490.9	20.37	0.0916	A	0.9794
485.4	20.6	0.0728	A	0.9794
481.5	20.77	2.616	A	0.9794
474.9	21.06	0.0617	A	0.9794
465.1	21.5	0.4201	A	0.9794
461.4	21.67	0.0548	A	0.9794
459	21.79	0.2843	A	0.9794
452.2	22.11	0.4012	A	0.9794
449.3	22.26	1.079	A	0.9794
445	22.47	3.775	A	0.9794
430.1	23.25	2.167	A	0.9794
426	23.48	2.717	A	0.9794
413.5	24.18	0.4	A	0.9794
402.8	24.83	1.114	A	0.9794
399.7	25.02	0.2466	A	0.9794
391.6	25.54	0.5558	A	0.9794
373.6	26.77	0.3317	A	0.9794
350.8	28.5	0.1688	A	0.9794
340.4	29.38	9.178	A	0.9794
324.9	30.78	0.7259	A	0.9794
320.9	31.17	0.1118	A	0.9794
315.5	31.69	0.0632	A	0.9794
300	33.33	14.18	A	0.9794
299	33.44	3.378	A	0.9794
296.1	33.78	12.43	A	0.9794
290.6	34.41	0.0902	A	0.9794
285.6	35.02	4.04	A	0.9794
270.2	37.01	5.341	A	0.9794
267.5	37.39	1.81	A	0.9794
246.5	40.58	1.536	A	0.9794
228.2	43.83	5.51	A	0.9794
202.6	49.36	0.4022	A	0.9794
191.9	52.12	0.1312	A	0.9794
179.8	55.61	2.586	A	0.9794
166.7	59.99	0.1288	A	0.9794
148.5	67.36	0.2619	A	0.9794
142.9	69.98	0.6367	A	0.9794
137.3	72.82	0.1529	A	0.9794
131.5	76.07	0.3909	A	0.9794
123.4	81.03	1.024	A	0.9794
114.4	87.4	2.057	A	0.9794
111.5	89.65	0.5516	A	0.9794
87.17	114.7	0.333	A	0.9794
74.44	134.3	0.0257	A	0.9794
69.71	143.5	0.0098	A	0.9794
64.36	155.4	0.1052	A	0.9794
49.38	202.5	0.3051	A	0.9794
44.32	225.6	0.4914	A	0.9794
33.29	300.4	0.133	A	0.9794
25.75	388.4	0.0361	A	0.9794
16.45	608.1	0.0751	A	0.9794
8.411	1189	0.0168	A	0.9794
6.181	1618	0.0023	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