NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3085	3.242	31.41	A₁	0.9597
3084	3.242	14.13	B₂	0.9597
3082	3.244	4.343	A₁	0.9597
3082	3.244	53.44	B₂	0.9597
3081	3.245	36.87	A₁	0.9597
3081	3.246	7.169	B₂	0.9597
3071	3.256	1.827	A₁	0.9597
3069	3.258	1.319	B₂	0.9597
3068	3.26	5.403	A₁	0.9597
3067	3.26	0.3787	B₂	0.9597
3067	3.26	0.0241	A₁	0.9597
3067	3.261	1.03	A₁	0.9597
3066	3.261	3.5	B₂	0.9597
3064	3.263	0.2747	A₁	0.9597
3064	3.263	10.3	B₂	0.9597
3063	3.265	5.599	A₁	0.9597
3063	3.265	5.112	B₂	0.9597
3061	3.267	5.124	A₁	0.9597
1635	6.116	7.818	A₁	0.9691
1630	6.136	112.6	B₂	0.9691
1625	6.152	91.35	A₁	0.9691
1615	6.193	0.0004	B₂	0.9691
1611	6.208	44.45	A₁	0.9691
1608	6.219	1.236	B₂	0.9691
1604	6.235	4.131	B₂	0.9691
1603	6.237	2.042	A₁	0.9691
1588	6.298	0.0062	A₁	0.9691
1585	6.311	1.344	B₂	0.9691
1580	6.331	9.368	A₁	0.9691
1573	6.359	1.497	B₂	0.9691
1558	6.417	1.61	A₁	0.9691
1553	6.44	1.044	B₂	0.9691
1526	6.552	26.81	B₂	0.9691
1516	6.595	9.061	B₂	0.9691
1507	6.635	26.74	A₁	0.9691
1495	6.687	0.009	A₁	0.9691
1485	6.734	0.4564	B₂	0.9691
1482	6.748	6.975	A₁	0.9691
1475	6.78	0.0062	A₁	0.9691
1466	6.821	0.6761	A₁	0.9691
1465	6.824	0.4049	B₂	0.9691
1464	6.829	16.78	A₁	0.9691
1462	6.842	7.193	B₂	0.9691
1454	6.878	0.0009	B₂	0.9691
1451	6.891	1.35	A₁	0.9691
1425	7.015	3.031	B₂	0.9691
1423	7.03	0.1932	A₁	0.9691
1418	7.053	0.0999	A₁	0.9691
1416	7.063	1.454	B₂	0.9691
1409	7.096	0.9627	B₂	0.9691
1407	7.107	0.0793	B₂	0.9691
1406	7.112	2.389	A₁	0.9691
1403	7.125	0.1108	B₂	0.9691
1401	7.138	0.1683	B₂	0.9691
1399	7.147	2.304	A₁	0.9691
1396	7.162	3.525	A₁	0.9691
1395	7.171	14.77	B₂	0.9691
1376	7.269	2.303	A₁	0.9691
1376	7.269	3.513	B₂	0.9691
1361	7.348	10.89	B₂	0.9691
1354	7.387	26.67	A₁	0.9691
1352	7.394	5.778	B₂	0.9691
1352	7.397	6.591	A₁	0.9691
1342	7.45	21.5	B₂	0.9691
1325	7.549	0.5191	A₁	0.9691
1309	7.64	0.8888	A₁	0.9691
1305	7.661	10.09	B₂	0.9691
1295	7.72	65.14	B₂	0.9691
1293	7.734	10.97	A₁	0.9691
1283	7.793	20.5	A₁	0.9691
1280	7.814	1.244	B₂	0.9691
1276	7.837	0.7505	A₁	0.9691
1271	7.866	0.1378	B₂	0.9691
1270	7.871	1.596	A₁	0.9691
1261	7.93	0.7537	A₁	0.9691
1257	7.954	0.0019	B₂	0.9691
1253	7.978	0.0098	B₂	0.9691
1226	8.155	0.0994	A₁	0.9691
1204	8.305	0.0176	B₂	0.9691
1196	8.363	0.1808	A₁	0.9691
1189	8.413	0.3248	B₂	0.9691
1186	8.43	0.5531	A₁	0.9691
1179	8.484	2.885	B₂	0.9691
1178	8.487	1.982	A₁	0.9691
1162	8.603	17.45	B₂	0.9691
1162	8.605	17.87	A₁	0.9691
1149	8.701	11.62	B₂	0.9691
1148	8.712	3.726	B₂	0.9691
1143	8.747	0.3426	A₁	0.9691
1119	8.936	0.6397	A₁	0.9691
1106	9.044	0.0081	B₂	0.9691
1103	9.063	0.2653	A₁	0.9691
1097	9.119	0.402	B₂	0.9691
1081	9.251	0.0218	B₂	0.9691
1032	9.692	3.185	B₂	0.9794
1030	9.71	1.714	A₁	0.9794
996.9	10.03	0.1292	A₁	0.9794
989.8	10.1	3.481	A₁	0.9794
989.2	10.11	4.247	B₂	0.9794
987.9	10.12	1.105	B₂	0.9794
986	10.14	0.4603	A₁	0.9794
973.1	10.28	0.002	B₁	0.9794
971.5	10.29	0	A₂	0.9794
970.9	10.3	0.0001	B₁	0.9794
967.9	10.33	0.0095	B₁	0.9794
967.8	10.33	0	A₂	0.9794
965.5	10.36	0	A₂	0.9794
913.7	10.94	183.5	B₁	0.9794
909.4	11	0.1158	B₁	0.9794
908.4	11.01	0	A₂	0.9794
898.4	11.13	0.511	B₁	0.9794
895.9	11.16	0	A₂	0.9794
890.6	11.23	2.742	B₁	0.9794
883.6	11.32	0.0011	A₁	0.9794
857.8	11.66	0.0021	B₂	0.9794
835.2	11.97	1.718	B₂	0.9794
833.7	12	7.632	A₁	0.9794
833.1	12	6.522	B₂	0.9794
830.9	12.04	0.037	A₁	0.9794
829.1	12.06	0	A₂	0.9794
819.6	12.2	0.0114	B₁	0.9794
819.5	12.2	0.0015	B₂	0.9794
819.1	12.21	0	A₂	0.9794
818.4	12.22	0.0682	A₁	0.9794
800.9	12.49	0.0531	B₁	0.9794
800.6	12.49	0	A₂	0.9794
790.8	12.65	47.24	B₁	0.9794
757.3	13.21	0.0308	B₂	0.9794
755.4	13.24	0.0581	B₁	0.9794
754.1	13.26	0	A₂	0.9794
753.5	13.27	0.098	A₁	0.9794
752.9	13.28	0	A₂	0.9794
751.2	13.31	0.006	B₁	0.9794
746.7	13.39	0	A₂	0.9794
745.7	13.41	0.0583	B₂	0.9794
744.3	13.44	0.0033	B₁	0.9794
714.2	14	15.86	B₁	0.9794
712	14.05	0.0007	A₁	0.9794
687.7	14.54	0	A₂	0.9794
686.7	14.56	0.0235	B₁	0.9794
676.9	14.77	0.0022	B₁	0.9794
653	15.31	0.2249	B₂	0.9794
648.1	15.43	3.776	A₁	0.9794
647.7	15.44	3.885	B₂	0.9794
646.2	15.48	0.0075	A₁	0.9794
644	15.53	0	A₂	0.9794
624.5	16.01	0.0011	A₁	0.9794
620.9	16.11	0.0044	B₁	0.9794
618.4	16.17	0.098	B₂	0.9794
617.6	16.19	0.0194	A₁	0.9794
616.5	16.22	0	A₂	0.9794
605.1	16.53	0.5543	B₁	0.9794
603.5	16.57	0.0049	B₁	0.9794
601.6	16.62	0	A₂	0.9794
592.4	16.88	0.0851	B₂	0.9794
590.6	16.93	0.0093	A₁	0.9794
585.4	17.08	0	A₂	0.9794
570.4	17.53	0	A₂	0.9794
567.6	17.62	2.47	B₁	0.9794
561.2	17.82	0	A₂	0.9794
560.8	17.83	10.35	B₁	0.9794
559.9	17.86	0.725	A₁	0.9794
559.5	17.87	0.5343	B₂	0.9794
557.3	17.94	5.588	B₁	0.9794
530.3	18.86	0.0806	B₂	0.9794
529.2	18.9	0.182	B₁	0.9794
529.1	18.9	0	A₂	0.9794
526.7	18.99	0.0062	B₂	0.9794
496.5	20.14	5.51	A₁	0.9794
495.4	20.19	5.292	B₂	0.9794
488	20.49	0.0241	B₂	0.9794
483	20.7	0.0397	A₁	0.9794
464.7	21.52	0.0116	B₂	0.9794
463.9	21.56	0.0725	A₁	0.9794
456.2	21.92	0.0344	B₁	0.9794
439.3	22.76	0.0095	B₁	0.9794
437.8	22.84	0	A₂	0.9794
389.8	25.65	0.0007	B₁	0.9794
388.5	25.74	0	A₂	0.9794
384.9	25.98	0.0424	A₁	0.9794
384	26.04	0.0052	B₁	0.9794
382.4	26.15	0	A₂	0.9794
371.9	26.89	0.0256	B₂	0.9794
371.6	26.91	0.029	A₁	0.9794
367.7	27.19	0.014	B₁	0.9794
344.4	29.03	0	A₂	0.9794
344.2	29.05	0.0075	B₁	0.9794
339	29.5	0.9123	B₂	0.9794
324.9	30.78	0.0004	A₁	0.9794
298.7	33.48	0	A₂	0.9794
290.9	34.37	1.284	B₁	0.9794
286.4	34.91	0	A₂	0.9794
265.7	37.63	3.145	A₁	0.9794
265.6	37.65	3.1	B₂	0.9794
250.4	39.94	0.0551	B₂	0.9794
249.6	40.06	0.2708	A₁	0.9794
235.3	42.5	5.557	B₁	0.9794
232.9	42.93	0	A₂	0.9794
232.3	43.04	0.6126	B₁	0.9794
212.3	47.11	0.0101	B₁	0.9794
211.4	47.29	0	A₂	0.9794
140.2	71.33	0	A₂	0.9794
140	71.43	0.0035	B₁	0.9794
133.8	74.72	0.0108	B₁	0.9794
132.5	75.47	0	A₂	0.9794
96.7	103.4	0.0007	B₁	0.9794
72.06	138.8	0	A₂	0.9794
60.33	165.8	2.735	B₁	0.9794
35.49	281.8	0.0006	B₁	0.9794
35.45	282.1	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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