NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	0.0376	A	0.9597
3143	3.182	28.01	B	0.9597
3136	3.189	4.083	B	0.9597
3136	3.189	0	A	0.9597
3128	3.197	0.03	A	0.9597
3128	3.197	21.74	B	0.9597
3127	3.198	6.784	B	0.9597
3126	3.199	0	A	0.9597
3119	3.206	0.0001	A	0.9597
3119	3.206	0.8983	B	0.9597
3113	3.213	0.7756	B	0.9597
3112	3.213	0	A	0.9597
3110	3.216	0.0004	A	0.9597
3109	3.216	0.7346	B	0.9597
3107	3.218	0.1122	B	0.9597
3107	3.218	0	A	0.9597
3093	3.233	0.011	A	0.9597
3093	3.234	2.223	B	0.9597
3092	3.234	11.22	B	0.9597
3092	3.234	0	A	0.9597
3088	3.239	2.158	B	0.9597
3088	3.239	0.0718	A	0.9597
1617	6.185	0.0364	A	0.9691
1604	6.236	45.02	B	0.9691
1603	6.239	1.336	A	0.9691
1597	6.261	895.5	B	0.9691
1593	6.276	0.7542	A	0.9691
1593	6.278	143.5	B	0.9691
1590	6.29	0	A	0.9691
1580	6.33	375.9	B	0.9691
1575	6.348	0.161	A	0.9691
1570	6.369	0	A	0.9691
1570	6.37	193.3	B	0.9691
1567	6.38	592	B	0.9691
1556	6.426	31.01	B	0.9691
1538	6.503	102.9	B	0.9691
1534	6.517	13.64	B	0.9691
1531	6.531	0	A	0.9691
1526	6.554	0	A	0.9691
1524	6.564	0.2245	A	0.9691
1511	6.62	0	A	0.9691
1509	6.628	0.001	A	0.9691
1508	6.629	130.9	B	0.9691
1488	6.721	0	A	0.9691
1485	6.732	18.97	B	0.9691
1474	6.784	24.87	B	0.9691
1461	6.846	0.4257	B	0.9691
1461	6.846	92.98	B	0.9691
1454	6.875	0.0151	A	0.9691
1454	6.878	0	A	0.9691
1442	6.934	13.52	B	0.9691
1435	6.968	0	A	0.9691
1425	7.018	83.74	B	0.9691
1417	7.058	63.99	B	0.9691
1417	7.058	0.7936	A	0.9691
1414	7.071	0.4476	A	0.9691
1411	7.09	0	A	0.9691
1408	7.1	36.21	B	0.9691
1405	7.117	0	A	0.9691
1394	7.175	0.1242	A	0.9691
1380	7.247	39.83	B	0.9691
1377	7.263	8.149	B	0.9691
1373	7.282	0	A	0.9691
1368	7.308	0.0294	A	0.9691
1356	7.375	0.0447	B	0.9691
1356	7.376	0.6297	A	0.9691
1350	7.407	19.96	B	0.9691
1350	7.407	0	A	0.9691
1345	7.433	4.106	B	0.9691
1345	7.438	202.6	B	0.9691
1339	7.466	0.0216	A	0.9691
1336	7.487	229	B	0.9691
1332	7.506	394.7	B	0.9691
1331	7.511	0	A	0.9691
1323	7.561	213.5	B	0.9691
1321	7.572	0.2324	A	0.9691
1317	7.59	0	A	0.9691
1308	7.646	395.4	B	0.9691
1304	7.669	0.0688	A	0.9691
1282	7.801	422	B	0.9691
1279	7.817	0	A	0.9691
1278	7.824	0.0157	A	0.9691
1275	7.84	931.7	B	0.9691
1268	7.887	113.8	B	0.9691
1253	7.984	0.3758	A	0.9691
1242	8.05	277.6	B	0.9691
1228	8.142	203.7	B	0.9691
1228	8.146	0.0183	A	0.9691
1221	8.19	127.1	B	0.9691
1218	8.21	0	A	0.9691
1216	8.225	0	A	0.9691
1210	8.267	75.34	B	0.9691
1199	8.342	0	A	0.9691
1191	8.396	0	A	0.9691
1183	8.453	0.9154	B	0.9691
1176	8.506	0.7348	B	0.9691
1170	8.544	0.0093	A	0.9691
1166	8.578	0	A	0.9691
1145	8.733	18.46	B	0.9691
1141	8.765	0.0112	A	0.9691
1127	8.873	22.56	B	0.9691
1118	8.948	17.2	B	0.9691
1113	8.983	0.2484	B	0.9691
1098	9.109	0.0048	A	0.9691
1097	9.112	0	A	0.9691
1094	9.143	0.1271	B	0.9691
1084	9.222	0.0164	A	0.9691
1079	9.271	0	A	0.9691
1077	9.283	227.1	B	0.9691
1075	9.303	0.0026	A	0.9794
1062	9.417	0.8371	B	0.9794
999.3	10.01	0.0028	A	0.9794
994.4	10.06	2.776	B	0.9794
987	10.13	0.0018	B	0.9794
986.6	10.14	0.3364	A	0.9794
982	10.18	0.0121	B	0.9794
980.8	10.2	0	A	0.9794
978.6	10.22	0.1635	B	0.9794
978.4	10.22	0.044	B	0.9794
976.4	10.24	0.1606	A	0.9794
975.7	10.25	70.04	B	0.9794
947.1	10.56	0.0438	B	0.9794
946.6	10.56	0	A	0.9794
935.5	10.69	0	A	0.9794
920.3	10.87	0.0143	A	0.9794
912.4	10.96	0.1034	B	0.9794
909	11	0.7412	A	0.9794
907.1	11.02	0	A	0.9794
903	11.07	0.0213	B	0.9794
893.2	11.2	0.0401	B	0.9794
892.2	11.21	0	A	0.9794
873.8	11.44	6.863	B	0.9794
866.7	11.54	0.0699	A	0.9794
863.3	11.58	0	A	0.9794
847.9	11.79	17.24	B	0.9794
835.2	11.97	49.97	B	0.9794
816.1	12.25	5.809	A	0.9794
816.1	12.25	1.21	B	0.9794
810.1	12.34	0	A	0.9794
808.6	12.37	0.0177	B	0.9794
807.7	12.38	9.475	A	0.9794
804.3	12.43	0	A	0.9794
801.9	12.47	6.389	B	0.9794
796.6	12.55	0	A	0.9794
791.4	12.64	0.6855	B	0.9794
789.3	12.67	1.521	B	0.9794
784.9	12.74	248.4	A	0.9794
761.8	13.13	0.3944	A	0.9794
739.3	13.53	0.0736	B	0.9794
730.3	13.69	0.4028	B	0.9794
729.9	13.7	4.583	A	0.9794
717.6	13.94	2.225	B	0.9794
713.4	14.02	0	A	0.9794
711.4	14.06	0.3423	B	0.9794
705.9	14.17	0.0095	B	0.9794
703.8	14.21	11.38	A	0.9794
701.5	14.26	0.0882	B	0.9794
698.3	14.32	0	A	0.9794
696.5	14.36	0.001	A	0.9794
693.8	14.41	0	A	0.9794
690.3	14.49	9.79	B	0.9794
659.8	15.16	0.1715	B	0.9794
650.6	15.37	69.29	B	0.9794
649.3	15.4	0.3647	A	0.9794
645.2	15.5	0.002	A	0.9794
640.6	15.61	0	A	0.9794
637.6	15.68	0.2017	B	0.9794
634.1	15.77	0.2811	B	0.9794
618.5	16.17	3.442	B	0.9794
612.2	16.33	0.0178	A	0.9794
610.6	16.38	0	A	0.9794
610.1	16.39	11.24	B	0.9794
607.3	16.47	18.36	B	0.9794
606.2	16.5	0	A	0.9794
598	16.72	0.1277	B	0.9794
589.3	16.97	0.046	B	0.9794
583.3	17.14	0	A	0.9794
582.7	17.16	0	A	0.9794
566.8	17.64	0.0117	A	0.9794
564	17.73	0	A	0.9794
562	17.79	31.2	B	0.9794
553.8	18.06	0	A	0.9794
553.7	18.06	0.3393	B	0.9794
543.4	18.4	0.4077	A	0.9794
535.6	18.67	2.725	A	0.9794
528.8	18.91	0	A	0.9794
527.7	18.95	4.015	B	0.9794
524.3	19.07	13.13	B	0.9794
522.3	19.15	6.578	B	0.9794
521	19.19	1.784	A	0.9794
510.4	19.59	0.4262	B	0.9794
501.5	19.94	0	A	0.9794
488.6	20.47	0.5747	B	0.9794
472.7	21.16	1.208	B	0.9794
470.3	21.26	0.0005	B	0.9794
465.7	21.47	0	A	0.9794
458.2	21.83	0.484	B	0.9794
456.8	21.89	0	A	0.9794
447	22.37	0.399	A	0.9794
425.4	23.5	0.2095	B	0.9794
424.5	23.56	0.0706	A	0.9794
417.8	23.94	1.851	B	0.9794
411.9	24.28	0.0102	B	0.9794
383.3	26.09	0.1129	A	0.9794
380.9	26.25	0	A	0.9794
380.9	26.25	0.7159	B	0.9794
361.6	27.66	0	A	0.9794
361	27.7	2.346	B	0.9794
348.6	28.69	0.0895	B	0.9794
329	30.39	7.136	B	0.9794
327.5	30.53	0.2398	A	0.9794
323.3	30.93	0.7413	B	0.9794
322.1	31.04	0	A	0.9794
321.2	31.13	0.0633	A	0.9794
301.6	33.16	0	A	0.9794
285.1	35.08	10.8	B	0.9794
283.3	35.3	3.277	A	0.9794
279	35.85	0.0008	A	0.9794
271.9	36.78	0.0121	B	0.9794
266.3	37.55	0.8063	B	0.9794
255.8	39.1	0.0971	B	0.9794
225	44.45	0.093	A	0.9794
219.9	45.47	0	A	0.9794
202.5	49.38	0	A	0.9794
192.1	52.05	3.346	A	0.9794
186.3	53.67	0.8024	B	0.9794
173.8	57.54	10.62	B	0.9794
131.3	76.13	0.2506	B	0.9794
126.1	79.29	0	A	0.9794
119.2	83.92	0.0002	B	0.9794
119	84.01	0.5445	A	0.9794
107.8	92.74	0.0323	B	0.9794
107.4	93.08	0	A	0.9794
102.5	97.54	0.0039	B	0.9794
69.85	143.2	5.548	A	0.9794
32.52	307.5	0.4037	A	0.9794
29.12	343.5	0.0338	B	0.9794
21.02	475.7	0.0081	B	0.9794
12.41	805.8	0.0317	A	0.9794
8.094	1235	0	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