NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.208	0.0013	A₁	0.9597
3116	3.209	136.5	B₂	0.9597
3116	3.209	75.41	B₁	0.9597
3116	3.21	0	A₂	0.9597
3109	3.217	0.1215	A₁	0.9597
3108	3.218	3.009	B₂	0.9597
3108	3.218	17.23	B₁	0.9597
3107	3.219	0	A₂	0.9597
3095	3.231	0.0062	A₁	0.9597
3094	3.232	8.987	B₂	0.9597
3094	3.232	16.3	B₁	0.9597
3092	3.234	0	A₂	0.9597
3086	3.241	0.0091	A₁	0.9597
3085	3.242	0.1914	B₁	0.9597
3084	3.242	4.52	B₂	0.9597
3083	3.243	0	A₂	0.9597
3073	3.254	0.0539	A₁	0.9597
3073	3.255	91.31	B₁	0.9597
3064	3.264	0.1295	A₁	0.9597
3064	3.264	50.8	B₂	0.9597
3059	3.269	3.913	B₂	0.9597
3059	3.269	0	A₂	0.9597
1616	6.188	0.0041	B₂	0.9691
1616	6.189	0	A₂	0.9691
1611	6.206	6.468	B₂	0.9691
1610	6.209	0	A₂	0.9691
1604	6.233	0.0133	A₁	0.9691
1603	6.237	22.59	B₂	0.9691
1603	6.237	2.856	B₁	0.9691
1596	6.265	0.0812	A₁	0.9691
1591	6.284	0.0132	B₁	0.9691
1590	6.291	0.0031	A₁	0.9691
1588	6.297	0	A₂	0.9691
1571	6.364	1.015	B₂	0.9691
1562	6.401	0	A₂	0.9691
1557	6.424	0	A₁	0.9691
1551	6.448	0.0996	B₁	0.9691
1548	6.461	2.007	B₁	0.9691
1538	6.503	0	A₂	0.9691
1521	6.573	0.0035	A₁	0.9691
1512	6.612	6.428	B₂	0.9691
1491	6.706	0.0013	B₁	0.9691
1484	6.739	4.214	B₂	0.9691
1482	6.749	61.72	B₁	0.9691
1481	6.752	0	A₂	0.9691
1475	6.782	0.0326	A₁	0.9691
1455	6.873	0	A₂	0.9691
1446	6.916	0.1036	A₁	0.9691
1445	6.921	9.774	B₁	0.9691
1444	6.925	0	A₂	0.9691
1444	6.927	1.678	B₂	0.9691
1420	7.044	0.0002	A₁	0.9691
1403	7.127	2.97	B₂	0.9691
1391	7.191	0	A₂	0.9691
1389	7.198	46.53	B₁	0.9691
1388	7.207	0.0008	A₁	0.9691
1378	7.258	12.58	B₂	0.9691
1378	7.258	5.633	B₁	0.9691
1362	7.342	0	A₂	0.9691
1361	7.347	3.434	B₂	0.9691
1360	7.351	0.0009	A₁	0.9691
1360	7.352	3.05	B₁	0.9691
1342	7.452	0	A₂	0.9691
1340	7.462	2.379	B₁	0.9691
1337	7.481	0	A₁	0.9691
1334	7.499	1.432	B₁	0.9691
1331	7.514	16.32	B₂	0.9691
1326	7.544	0	A₂	0.9691
1325	7.549	0	A₁	0.9691
1316	7.601	7.145	B₁	0.9691
1309	7.638	9.174	B₂	0.9691
1291	7.748	5.461	B₁	0.9691
1290	7.751	0	B₂	0.9691
1288	7.763	0.0051	A₁	0.9691
1272	7.862	0.0041	A₁	0.9691
1268	7.887	0	A₂	0.9691
1265	7.904	0	A₂	0.9691
1263	7.918	25.91	B₂	0.9691
1248	8.01	2.667	B₁	0.9691
1238	8.077	0.0113	A₁	0.9691
1238	8.078	0	A₂	0.9691
1234	8.101	3.005	B₁	0.9691
1231	8.122	0.004	A₁	0.9691
1220	8.199	0	A₂	0.9691
1215	8.23	2.307	B₁	0.9691
1202	8.321	0.0427	B₂	0.9691
1177	8.499	0	A₂	0.9691
1176	8.507	1.655	B₁	0.9691
1173	8.528	0.0005	A₁	0.9691
1164	8.591	3.124	B₁	0.9691
1161	8.614	0.0736	B₂	0.9691
1153	8.671	0.0073	A₁	0.9691
1151	8.69	0	A₂	0.9691
1134	8.822	0.066	B₂	0.9691
1126	8.885	7.506	B₁	0.9691
1108	9.027	0.0216	A₁	0.9691
1103	9.068	3.923	B₂	0.9691
1087	9.199	0	A₂	0.9691
1080	9.255	0.0001	A₁	0.9794
1080	9.259	1.903	B₁	0.9691
1072	9.329	3.899	B₂	0.9794
1067	9.371	0	A₂	0.9794
1063	9.403	0.0056	A₁	0.9794
1055	9.48	7.511	B₁	0.9794
1008	9.922	0.0041	B₂	0.9794
1003	9.971	0.003	A₁	0.9794
987.4	10.13	0.0744	B₂	0.9794
957.7	10.44	0.0004	B₂	0.9794
957.6	10.44	0	A₂	0.9794
954.3	10.48	0.7162	B₁	0.9794
941.9	10.62	0.1535	A₁	0.9794
941.3	10.62	0.0305	B₂	0.9794
935.3	10.69	0	A₂	0.9794
924.9	10.81	0.001	B₁	0.9794
921.9	10.85	0.9448	A₁	0.9794
909.8	10.99	0	A₂	0.9794
903.1	11.07	0.1298	B₂	0.9794
897.4	11.14	0.0027	B₁	0.9794
889.9	11.24	0.3899	A₁	0.9794
889.2	11.25	0.0357	A₁	0.9794
859.4	11.64	0	A₂	0.9794
859.1	11.64	5.539	B₁	0.9794
858	11.66	0.0184	A₁	0.9794
856.1	11.68	0.1674	B₁	0.9794
847.5	11.8	0	B₂	0.9794
844.6	11.84	0.0113	B₂	0.9794
843.2	11.86	0	A₂	0.9794
838.8	11.92	0	A₂	0.9794
806	12.41	0.157	B₂	0.9794
804.1	12.44	0	A₂	0.9794
798.7	12.52	41.17	A₁	0.9794
797	12.55	0.1102	B₁	0.9794
794.5	12.59	0.142	B₂	0.9794
788.8	12.68	0	A₂	0.9794
785.2	12.74	89.58	A₁	0.9794
775.1	12.9	1.155	B₂	0.9794
756.2	13.22	0	A₂	0.9794
754.5	13.25	0.0439	B₁	0.9794
753.9	13.26	114	A₁	0.9794
753.7	13.27	0.1585	A₁	0.9794
745.7	13.41	0	A₂	0.9794
745.5	13.41	0.0361	B₂	0.9794
726	13.77	19.87	B₁	0.9794
724.3	13.81	0.0032	B₁	0.9794
721.3	13.86	0.2499	B₂	0.9794
719.2	13.9	10.91	A₁	0.9794
714.3	14	0.15	A₁	0.9794
711.3	14.06	0.0409	B₂	0.9794
709	14.1	0.3961	B₂	0.9794
706	14.16	0	A₂	0.9794
675.5	14.8	0.0187	A₁	0.9794
675.3	14.81	0	A₂	0.9794
654.4	15.28	0.0008	B₂	0.9794
646.7	15.46	8.386	B₁	0.9794
643.9	15.53	0.1517	A₁	0.9794
640.3	15.62	0.135	B₂	0.9794
632.5	15.81	0	A₂	0.9794
631.3	15.84	0.9436	B₂	0.9794
631	15.85	0	A₂	0.9794
630.6	15.86	0.0066	B₁	0.9794
615.4	16.25	0.0007	A₁	0.9794
609.8	16.4	0	A₂	0.9794
600.3	16.66	3.9	B₁	0.9794
596.3	16.77	12.55	B₁	0.9794
594.3	16.83	0.1792	A₁	0.9794
593.3	16.86	0.0102	B₂	0.9794
587.3	17.03	0.0235	B₂	0.9794
580.9	17.21	0	A₂	0.9794
569.8	17.55	0	A₂	0.9794
562.9	17.76	0.0425	B₂	0.9794
553.6	18.07	0.0216	A₁	0.9794
549.6	18.2	0.0049	B₁	0.9794
544.3	18.37	0	A₂	0.9794
540.7	18.49	0.0144	B₂	0.9794
537.3	18.61	0.7805	A₁	0.9794
516.7	19.35	0	A₂	0.9794
512	19.53	9.382	B₁	0.9794
504.3	19.83	0.4506	B₁	0.9794
495.8	20.17	0.0077	B₂	0.9794
489.1	20.45	0.9164	B₂	0.9794
478.1	20.92	0	A₂	0.9794
465.1	21.5	3.429	A₁	0.9794
462.7	21.61	0	A₂	0.9794
461.9	21.65	0.0257	A₁	0.9794
455.4	21.96	0.1009	A₁	0.9794
449.4	22.25	0.1482	B₁	0.9794
440.8	22.68	1.402	B₁	0.9794
428.9	23.32	0.0065	A₁	0.9794
412.5	24.24	0.2016	B₂	0.9794
394	25.38	0.0001	B₂	0.9794
386.2	25.89	0.0012	B₁	0.9794
362.2	27.61	0.0006	B₂	0.9794
351.6	28.44	0	A₂	0.9794
345.3	28.96	1.643	A₁	0.9794
323.2	30.94	0.0017	B₁	0.9794
315.4	31.7	0.0065	A₁	0.9794
305.9	32.69	0	A₂	0.9794
305.6	32.72	0.0001	B₁	0.9794
299.6	33.38	0.0008	B₂	0.9794
296.7	33.7	0.0144	B₂	0.9794
282.6	35.38	0	A₂	0.9794
278.5	35.91	0.4087	A₁	0.9794
275.8	36.26	0.2106	B₁	0.9794
271.6	36.82	0	A₂	0.9794
260.9	38.32	1.576	A₁	0.9794
208.2	48.02	0.0026	A₁	0.9794
207.3	48.23	0.0002	B₁	0.9794
198.2	50.45	0	A₂	0.9794
162.3	61.61	0.0001	B₂	0.9794
141.9	70.46	0.4359	B₂	0.9794
139.4	71.74	0.7446	A₁	0.9794
130.8	76.44	0.0006	B₁	0.9794
129.6	77.18	0	A₂	0.9794
107.6	92.97	0.0167	B₁	0.9794
78.51	127.4	1.624	A₁	0.9794
73.6	135.9	0	A₂	0.9794
72.06	138.8	0.0024	B₂	0.9794
30.79	324.8	0.0035	B₂	0.9794
29.38	340.4	0.1452	A₁	0.9794
26.81	373	0	B₁	0.9794
23.2	431.1	0	A₂	0.9794
6.405	1561	0.0028	A₁	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