NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	2.655	A	0.9597
3134	3.191	9.969	B	0.9597
3133	3.191	32.48	A	0.9597
3119	3.206	18.14	B	0.9597
3110	3.216	11.32	A	0.9597
3110	3.216	47.4	B	0.9597
3109	3.217	56.7	A	0.9597
3108	3.217	17.38	B	0.9597
3097	3.229	0.8442	A	0.9597
3096	3.23	20.94	B	0.9597
3095	3.231	0.0089	A	0.9597
3093	3.233	11.34	B	0.9597
3093	3.234	23.19	A	0.9597
3091	3.236	11.56	B	0.9597
3090	3.236	1.121	A	0.9597
3089	3.237	3.374	B	0.9597
3088	3.238	5.856	A	0.9597
3088	3.239	5.333	B	0.9597
3073	3.254	34.4	A	0.9597
3073	3.254	11.59	A	0.9597
3073	3.254	70.82	B	0.9597
3063	3.265	27.71	A	0.9597
3063	3.265	15.83	B	0.9597
3063	3.265	18.39	A	0.9597
3063	3.265	2.033	B	0.9597
3059	3.269	0.307	B	0.9597
3058	3.27	0.8307	A	0.9597
3058	3.27	0.2766	B	0.9597
1620	6.174	0.0008	B	0.9691
1615	6.191	0.3445	A	0.9691
1615	6.193	0.3883	B	0.9691
1610	6.213	1.023	B	0.9691
1606	6.225	2.136	A	0.9691
1603	6.238	0.1073	A	0.9691
1603	6.24	2.215	B	0.9691
1598	6.258	8.048	B	0.9691
1597	6.263	18.68	A	0.9691
1590	6.287	0.6787	A	0.9691
1590	6.288	0.2903	B	0.9691
1585	6.308	1.636	A	0.9691
1585	6.309	9.069	B	0.9691
1578	6.338	0.1473	A	0.9691
1564	6.392	5.244	B	0.9691
1561	6.408	2.863	A	0.9691
1542	6.486	32.88	B	0.9691
1521	6.576	4.605	A	0.9691
1502	6.656	14.55	B	0.9691
1500	6.667	18.11	A	0.9691
1495	6.691	0.5971	A	0.9691
1494	6.692	0.0169	B	0.9691
1482	6.746	3.887	A	0.9691
1478	6.766	20.43	B	0.9691
1475	6.782	0.289	B	0.9691
1471	6.799	0.2508	A	0.9691
1459	6.854	10.23	A	0.9691
1449	6.9	0.4942	B	0.9691
1440	6.947	19.39	A	0.9691
1439	6.95	132	B	0.9691
1425	7.018	29.57	B	0.9691
1422	7.033	0.5936	A	0.9691
1410	7.094	0.2368	B	0.9691
1408	7.104	0.005	A	0.9691
1378	7.257	32.9	A	0.9691
1374	7.279	15.93	B	0.9691
1348	7.419	0.4411	A	0.9691
1346	7.428	0.3645	B	0.9691
1340	7.465	1.603	B	0.9691
1335	7.493	1.519	A	0.9691
1334	7.498	0.1689	B	0.9691
1333	7.501	0.8888	A	0.9691
1330	7.519	0.0699	A	0.9691
1316	7.6	1.642	A	0.9691
1315	7.603	0.1479	B	0.9691
1314	7.608	1.425	B	0.9691
1312	7.622	0.0692	A	0.9691
1309	7.64	1.944	B	0.9691
1306	7.659	0.305	A	0.9691
1298	7.705	0.8495	B	0.9691
1296	7.717	0.3853	A	0.9691
1288	7.761	6.796	B	0.9691
1276	7.839	0.2918	A	0.9691
1272	7.863	2.947	B	0.9691
1268	7.889	0.257	A	0.9691
1260	7.939	0.526	B	0.9691
1255	7.966	6.676	B	0.9691
1253	7.982	11.1	A	0.9691
1246	8.025	0.3556	A	0.9691
1236	8.093	10.45	B	0.9691
1233	8.109	1.588	A	0.9691
1221	8.192	1.397	B	0.9691
1207	8.285	0.2915	A	0.9691
1198	8.349	0.0577	B	0.9691
1194	8.373	0.3877	A	0.9691
1194	8.375	0.0034	B	0.9691
1189	8.408	0.3809	A	0.9691
1172	8.535	0.6799	A	0.9691
1170	8.547	5.407	B	0.9691
1169	8.552	1.372	A	0.9691
1144	8.738	0.6166	A	0.9691
1144	8.739	0.0376	B	0.9691
1123	8.907	0.1258	B	0.9691
1118	8.941	5.013	A	0.9691
1115	8.969	1.378	B	0.9691
1107	9.031	2.481	B	0.9691
1107	9.034	0.007	A	0.9691
1099	9.099	0.6014	A	0.9691
1096	9.122	0.6182	B	0.9691
1087	9.199	0.3112	B	0.9794
1084	9.226	0.7888	A	0.9794
1071	9.333	4.138	A	0.9794
1071	9.335	3.455	B	0.9794
1067	9.374	0.6763	A	0.9794
1056	9.466	1.96	B	0.9794
1036	9.655	0.0125	A	0.9794
1008	9.918	1.823	B	0.9794
1007	9.933	4.305	A	0.9794
1003	9.975	0.1897	B	0.9794
994.4	10.06	0.1785	A	0.9794
992.1	10.08	0.0178	B	0.9794
958.7	10.43	0.0016	B	0.9794
958.7	10.43	0.0055	A	0.9794
955.6	10.46	0.0172	A	0.9794
941.5	10.62	1.229	B	0.9794
941.3	10.62	0.0529	A	0.9794
940.3	10.63	0.1811	B	0.9794
939.9	10.64	0.1861	A	0.9794
929.2	10.76	0.1115	A	0.9794
916.3	10.91	0.0786	B	0.9794
915.7	10.92	0	A	0.9794
914.9	10.93	1.568	B	0.9794
888.6	11.25	1.179	B	0.9794
877.1	11.4	1.586	B	0.9794
875.5	11.42	0.0158	A	0.9794
873	11.46	2.142	B	0.9794
872	11.47	0.2721	A	0.9794
856.4	11.68	5.858	B	0.9794
856.3	11.68	1.191	A	0.9794
853.6	11.72	0.2474	A	0.9794
848.9	11.78	4.589	B	0.9794
847.9	11.79	0.0672	A	0.9794
835.2	11.97	0.1525	A	0.9794
832.7	12.01	31.04	B	0.9794
818.6	12.22	0.0054	A	0.9794
818.4	12.22	0.4943	B	0.9794
814.7	12.27	0.3983	A	0.9794
810.5	12.34	5.779	B	0.9794
790.4	12.65	51.13	B	0.9794
790.2	12.66	0.2514	A	0.9794
787.5	12.7	0.5023	A	0.9794
783.9	12.76	1.174	B	0.9794
776.5	12.88	0.0051	A	0.9794
773.7	12.92	0.2625	B	0.9794
767.4	13.03	0.0548	A	0.9794
757.1	13.21	27.49	B	0.9794
753.4	13.27	155	B	0.9794
753.4	13.27	3.234	A	0.9794
753.1	13.28	20.76	B	0.9794
750.7	13.32	1.665	A	0.9794
743.9	13.44	1.777	B	0.9794
742.6	13.47	0.0064	A	0.9794
724.4	13.81	0.5406	A	0.9794
717	13.95	0.0332	B	0.9794
716.5	13.96	0.6238	A	0.9794
708.5	14.12	0.7111	B	0.9794
702	14.24	0.0756	A	0.9794
702	14.25	7.778	B	0.9794
692.8	14.43	0.1194	A	0.9794
675.7	14.8	0.108	B	0.9794
671.2	14.9	0.2808	A	0.9794
665.7	15.02	2.681	B	0.9794
663.1	15.08	1.055	B	0.9794
649.4	15.4	2.978	A	0.9794
639.9	15.63	0.1205	A	0.9794
626.2	15.97	22.03	B	0.9794
624.1	16.02	0.2416	A	0.9794
619.4	16.14	0.0868	B	0.9794
613.4	16.3	0.1948	A	0.9794
610.9	16.37	2.937	B	0.9794
610.1	16.39	0.2985	A	0.9794
606.7	16.48	0.1603	B	0.9794
586.8	17.04	0.491	B	0.9794
586.8	17.04	0.0336	A	0.9794
578.2	17.29	0.1802	B	0.9794
554.2	18.04	7.827	A	0.9794
551.4	18.14	1.747	A	0.9794
550.6	18.16	0.0575	B	0.9794
548.6	18.23	0.2894	A	0.9794
532.4	18.78	0.2729	A	0.9794
510.9	19.57	2.581	B	0.9794
507.8	19.69	0.0757	A	0.9794
505.3	19.79	32.14	B	0.9794
494	20.24	0.4388	B	0.9794
489	20.45	0.0028	A	0.9794
468.9	21.33	0.3624	B	0.9794
458.2	21.82	0.227	A	0.9794
455.4	21.96	0.5121	B	0.9794
453.1	22.07	1.122	B	0.9794
453.1	22.07	0.0959	A	0.9794
430.9	23.21	0.1147	A	0.9794
427.9	23.37	1.537	B	0.9794
418.4	23.9	0.6392	B	0.9794
418	23.92	0.0368	A	0.9794
413.2	24.2	0.1673	A	0.9794
412.6	24.24	0.6409	B	0.9794
406.3	24.61	0.0763	A	0.9794
394.7	25.33	0.3072	B	0.9794
391.6	25.54	0.2975	A	0.9794
360.6	27.74	0.5433	B	0.9794
350.6	28.52	1.121	B	0.9794
349.7	28.6	0.092	A	0.9794
330.2	30.28	0.0031	A	0.9794
324.8	30.79	0.0821	B	0.9794
306.7	32.61	0.0827	B	0.9794
283.5	35.27	0.0621	A	0.9794
273.6	36.54	0.4058	B	0.9794
273.2	36.6	0.0038	A	0.9794
258.3	38.72	0.1116	B	0.9794
234.4	42.66	0.9211	B	0.9794
220.4	45.38	0.1929	A	0.9794
205.6	48.64	0.0632	A	0.9794
188.8	52.96	0.0552	A	0.9794
176.1	56.8	0.0808	B	0.9794
173.1	57.78	0.0305	B	0.9794
146.1	68.46	0.0251	A	0.9794
140.3	71.29	0.0828	A	0.9794
137.2	72.88	0.9733	B	0.9794
113.9	87.83	0.0559	A	0.9794
113.1	88.45	0.7867	B	0.9794
111	90.06	1.335	B	0.9794
103.6	96.52	0.1066	B	0.9794
87.43	114.4	0.0028	A	0.9794
72.42	138.1	0.0081	A	0.9794
70.37	142.1	0.0161	B	0.9794
51.45	194.3	0.0004	A	0.9794
49.63	201.5	0.3982	B	0.9794
37.71	265.2	0.0072	A	0.9794
17.34	576.8	0.0316	B	0.9794
16.21	616.7	0.0001	A	0.9794
9.847	1016	0.0001	A	0.9794
7.169	1395	0.0052	B	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