NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3147	3.178	15.27	A	0.9597
3117	3.208	40.05	A	0.9597
3116	3.209	77.14	A	0.9597
3114	3.211	55.22	A	0.9597
3113	3.212	5.256	A	0.9597
3109	3.217	6.654	A	0.9597
3108	3.217	6.113	A	0.9597
3097	3.229	0.4966	A	0.9597
3096	3.23	3.561	A	0.9597
3095	3.231	11.36	A	0.9597
3094	3.232	9.347	A	0.9597
3092	3.234	16.97	A	0.9597
3091	3.235	3.016	A	0.9597
3085	3.241	1.739	A	0.9597
3085	3.242	1.922	A	0.9597
3073	3.254	25.64	A	0.9597
3073	3.254	51.53	A	0.9597
3065	3.263	40.58	A	0.9597
3064	3.264	29.5	A	0.9597
3063	3.265	4.713	A	0.9597
3059	3.269	2.794	A	0.9597
3059	3.269	0.5131	A	0.9597
1616	6.189	0.4222	A	0.9691
1615	6.191	0.0065	A	0.9691
1609	6.214	9.94	A	0.9691
1607	6.222	0.0598	A	0.9691
1606	6.228	0.7122	A	0.9691
1601	6.247	5.873	A	0.9691
1599	6.255	13.02	A	0.9691
1597	6.263	0.1446	A	0.9691
1594	6.275	1.689	A	0.9691
1590	6.289	10.93	A	0.9691
1586	6.304	2.615	A	0.9691
1584	6.314	0.2156	A	0.9691
1569	6.374	1.811	A	0.9691
1560	6.409	0.0911	A	0.9691
1547	6.463	0.247	A	0.9691
1547	6.465	0.007	A	0.9691
1527	6.548	3.652	A	0.9691
1524	6.561	8.014	A	0.9691
1501	6.662	1.212	A	0.9691
1495	6.688	24.26	A	0.9691
1488	6.721	0.1313	A	0.9691
1487	6.725	12.02	A	0.9691
1474	6.786	3.226	A	0.9691
1468	6.812	7.037	A	0.9691
1466	6.82	1.283	A	0.9691
1453	6.88	4.474	A	0.9691
1446	6.916	0.028	A	0.9691
1443	6.93	8.005	A	0.9691
1424	7.021	0.0229	A	0.9691
1418	7.051	0.0024	A	0.9691
1415	7.069	0.7706	A	0.9691
1402	7.134	15.9	A	0.9691
1395	7.171	7.781	A	0.9691
1384	7.223	0.3286	A	0.9691
1378	7.258	23.84	A	0.9691
1371	7.296	3.003	A	0.9691
1368	7.31	1.41	A	0.9691
1365	7.325	1.232	A	0.9691
1353	7.389	15.67	A	0.9691
1351	7.4	30.2	A	0.9691
1339	7.467	0.0348	A	0.9691
1339	7.469	0.1905	A	0.9691
1338	7.475	8.907	A	0.9691
1335	7.489	3.308	A	0.9691
1332	7.508	1.246	A	0.9691
1330	7.521	3.025	A	0.9691
1321	7.572	5.043	A	0.9691
1316	7.6	0.0154	A	0.9691
1306	7.656	0.378	A	0.9691
1298	7.702	4.174	A	0.9691
1292	7.742	4.337	A	0.9691
1283	7.796	0.0628	A	0.9691
1270	7.873	3.655	A	0.9691
1267	7.894	1.136	A	0.9691
1260	7.936	1.083	A	0.9691
1258	7.95	0.0256	A	0.9691
1249	8.009	1.212	A	0.9691
1247	8.017	5.811	A	0.9691
1239	8.072	1.42	A	0.9691
1230	8.133	0.781	A	0.9691
1225	8.164	1.194	A	0.9691
1214	8.234	0.3149	A	0.9691
1207	8.286	0.052	A	0.9691
1190	8.403	0.208	A	0.9691
1188	8.42	2.522	A	0.9691
1179	8.485	1.975	A	0.9691
1171	8.543	0.7595	A	0.9691
1165	8.585	0.4777	A	0.9691
1162	8.608	2.081	A	0.9691
1143	8.745	4.845	A	0.9691
1141	8.765	0.2326	A	0.9691
1135	8.814	3.607	A	0.9691
1127	8.875	0.0079	A	0.9691
1102	9.074	0.007	A	0.9691
1099	9.098	4.67	A	0.9691
1096	9.122	1.567	A	0.9691
1081	9.248	6.256	A	0.9691
1078	9.28	0.0761	A	0.9794
1077	9.287	0.4495	A	0.9691
1072	9.331	3.95	A	0.9794
1064	9.396	2.751	A	0.9794
1057	9.458	0.614	A	0.9794
1010	9.903	0.0078	A	0.9794
1004	9.965	3.306	A	0.9794
987.8	10.12	0.0668	A	0.9794
956.7	10.45	0.0057	A	0.9794
955.5	10.47	0.0003	A	0.9794
954.4	10.48	0.3323	A	0.9794
946	10.57	0.342	A	0.9794
940.5	10.63	0.0129	A	0.9794
933.4	10.71	0.0623	A	0.9794
920.1	10.87	1.363	A	0.9794
918	10.89	0.2948	A	0.9794
917.4	10.9	0.0095	A	0.9794
910.6	10.98	0.1505	A	0.9794
899.3	11.12	0.5807	A	0.9794
897.4	11.14	0.0034	A	0.9794
874.8	11.43	0.0822	A	0.9794
861.2	11.61	0.034	A	0.9794
859.8	11.63	1.044	A	0.9794
859.8	11.63	1.861	A	0.9794
852.6	11.73	0.0575	A	0.9794
848.1	11.79	0.2304	A	0.9794
842.1	11.88	0.0036	A	0.9794
841.6	11.88	0.1284	A	0.9794
836.3	11.96	0.233	A	0.9794
807.2	12.39	0.16	A	0.9794
805.1	12.42	3.906	A	0.9794
804.4	12.43	0.1843	A	0.9794
801.2	12.48	0.0229	A	0.9794
793.7	12.6	50.2	A	0.9794
792.6	12.62	1.141	A	0.9794
787.4	12.7	0.1806	A	0.9794
775.8	12.89	113.2	A	0.9794
770.5	12.98	2.97	A	0.9794
753	13.28	0.0118	A	0.9794
750.6	13.32	72.15	A	0.9794
749.7	13.34	0.1283	A	0.9794
740.1	13.51	0.4644	A	0.9794
737.1	13.57	1.414	A	0.9794
728.6	13.73	6.078	A	0.9794
724.1	13.81	0.188	A	0.9794
712.6	14.03	4.794	A	0.9794
709.7	14.09	0.0406	A	0.9794
708.5	14.11	0.0565	A	0.9794
706.6	14.15	6.073	A	0.9794
705.9	14.17	0.6094	A	0.9794
688.1	14.53	1.151	A	0.9794
682	14.66	0.4481	A	0.9794
681.4	14.68	1.346	A	0.9794
662.4	15.1	1.02	A	0.9794
650.8	15.37	2.989	A	0.9794
646.6	15.46	5.268	A	0.9794
646	15.48	0.0262	A	0.9794
643.7	15.53	0.0635	A	0.9794
640.4	15.62	0.046	A	0.9794
627.3	15.94	0.2033	A	0.9794
625.7	15.98	6.88	A	0.9794
615.8	16.24	1.874	A	0.9794
611.6	16.35	1.871	A	0.9794
610.2	16.39	1.198	A	0.9794
602.6	16.59	0.0582	A	0.9794
589.4	16.97	0.2846	A	0.9794
583.1	17.15	0.0105	A	0.9794
581.1	17.21	0.0083	A	0.9794
578.8	17.28	0.0576	A	0.9794
565.1	17.7	1.481	A	0.9794
561.6	17.81	2.182	A	0.9794
553.9	18.05	2.794	A	0.9794
547.8	18.26	0.0415	A	0.9794
547.1	18.28	0.0002	A	0.9794
540.5	18.5	0.0024	A	0.9794
536.4	18.64	1.111	A	0.9794
533.9	18.73	2.546	A	0.9794
516.9	19.35	1.465	A	0.9794
506.6	19.74	0.2443	A	0.9794
495.8	20.17	2.099	A	0.9794
491.5	20.35	0.0115	A	0.9794
475.3	21.04	0.4985	A	0.9794
470.5	21.25	0.1016	A	0.9794
468.4	21.35	0.0158	A	0.9794
459.8	21.75	4.125	A	0.9794
451.5	22.15	0.23	A	0.9794
450.5	22.2	0.0306	A	0.9794
447	22.37	0.0147	A	0.9794
416.7	24	0.492	A	0.9794
393.3	25.43	0.0002	A	0.9794
385.1	25.97	0.0019	A	0.9794
368.3	27.15	0.0014	A	0.9794
363.4	27.52	0.0303	A	0.9794
352.3	28.39	0.0848	A	0.9794
351	28.49	0.0686	A	0.9794
345.3	28.96	0.0011	A	0.9794
324.2	30.84	0.9774	A	0.9794
315.7	31.68	0.0015	A	0.9794
309.1	32.36	0.1087	A	0.9794
294.8	33.93	0.0761	A	0.9794
287.4	34.79	0.0176	A	0.9794
280.2	35.69	0.1273	A	0.9794
272.6	36.69	0.8077	A	0.9794
271.2	36.88	0.0012	A	0.9794
249	40.16	0.0116	A	0.9794
226.5	44.15	0.1126	A	0.9794
222.8	44.89	1.241	A	0.9794
198.6	50.36	0.0021	A	0.9794
181.7	55.05	0.5293	A	0.9794
165.5	60.41	0.0889	A	0.9794
155.2	64.43	0.126	A	0.9794
144.2	69.35	0.0021	A	0.9794
130.5	76.62	0.005	A	0.9794
111.7	89.51	0.1911	A	0.9794
109.5	91.34	0.0051	A	0.9794
90.59	110.4	0.0195	A	0.9794
75.91	131.7	1.187	A	0.9794
66.86	149.6	0.0004	A	0.9794
46.48	215.2	0.3787	A	0.9794
26.08	383.5	0.0506	A	0.9794
23.25	430.1	0.0043	A	0.9794
11.88	841.9	0.0042	A	0.9794
0.6424	1.557e+4	0.0001	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