NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	20.22	A	0.9597
3103	3.223	90.06	A	0.9597
3099	3.227	93.61	A	0.9597
3097	3.229	24.15	A	0.9597
3096	3.23	54.89	A	0.9597
3095	3.231	18.41	A	0.9597
3095	3.231	78.93	A	0.9597
3090	3.237	15.41	A	0.9597
3081	3.245	1.526	A	0.9597
3081	3.246	0.7923	A	0.9597
3078	3.248	1.339	A	0.9597
3076	3.251	7.287	A	0.9597
3074	3.253	0.0106	A	0.9597
3066	3.262	0.0314	A	0.9597
3064	3.263	3.542	A	0.9597
3059	3.269	70.95	A	0.9597
3054	3.274	78.67	A	0.9597
3045	3.284	55.17	A	0.9597
3042	3.287	0.4146	A	0.9597
3038	3.292	21.82	A	0.9597
3035	3.294	91.65	A	0.9597
3035	3.295	89.68	A	0.9597
1610	6.211	4.148	A	0.9691
1608	6.22	38.19	A	0.9691
1604	6.234	24.76	A	0.9691
1595	6.271	177.5	A	0.9691
1587	6.302	306.1	A	0.9691
1585	6.307	204.9	A	0.9691
1575	6.351	509.9	A	0.9691
1573	6.357	102.3	A	0.9691
1566	6.386	13.74	A	0.9691
1563	6.399	25.46	A	0.9691
1545	6.471	180.1	A	0.9691
1532	6.527	77.88	A	0.9691
1526	6.551	36.31	A	0.9691
1523	6.566	175.7	A	0.9691
1514	6.607	16.13	A	0.9691
1500	6.665	100.4	A	0.9691
1492	6.702	323.6	A	0.9691
1488	6.72	132.9	A	0.9691
1478	6.764	190.1	A	0.9691
1472	6.793	55.2	A	0.9691
1466	6.822	9.788	A	0.9691
1464	6.833	39.93	A	0.9691
1459	6.854	69.09	A	0.9691
1439	6.947	51.56	A	0.9691
1438	6.952	5.548	A	0.9691
1429	6.999	3.288	A	0.9691
1408	7.104	8.986	A	0.9691
1400	7.142	25.4	A	0.9691
1388	7.206	13.46	A	0.9691
1383	7.229	27.24	A	0.9691
1369	7.306	98.31	A	0.9691
1361	7.347	23.96	A	0.9691
1357	7.367	4.416	A	0.9691
1351	7.403	31	A	0.9691
1345	7.432	58.34	A	0.9691
1338	7.476	86.62	A	0.9691
1332	7.508	73.21	A	0.9691
1326	7.544	99.38	A	0.9691
1319	7.579	23.25	A	0.9691
1314	7.612	58.6	A	0.9691
1313	7.618	55.2	A	0.9691
1308	7.643	15.91	A	0.9691
1299	7.698	255.6	A	0.9691
1293	7.735	627.9	A	0.9691
1287	7.77	56.14	A	0.9691
1274	7.847	74.89	A	0.9691
1269	7.883	13.07	A	0.9691
1257	7.954	17.24	A	0.9691
1249	8.007	10.67	A	0.9691
1246	8.028	281.9	A	0.9691
1242	8.054	108.3	A	0.9691
1237	8.085	43.73	A	0.9691
1230	8.131	111.5	A	0.9691
1216	8.225	362.6	A	0.9691
1211	8.256	539.7	A	0.9691
1204	8.303	10.72	A	0.9691
1199	8.337	230.8	A	0.9691
1183	8.453	0.8864	A	0.9691
1168	8.563	1.403	A	0.9691
1162	8.603	49.54	A	0.9691
1159	8.63	0.8387	A	0.9691
1154	8.664	0.5265	A	0.9691
1133	8.83	30.36	A	0.9691
1128	8.865	1.327	A	0.9691
1112	8.997	7.293	A	0.9691
1110	9.013	114.7	A	0.9691
1104	9.061	6.478	A	0.9691
1095	9.133	16.91	A	0.9691
1086	9.209	5.038	A	0.9794
1083	9.233	1.873	A	0.9691
1067	9.374	13.55	A	0.9794
1061	9.425	25.34	A	0.9794
1056	9.468	18.7	A	0.9794
1045	9.571	45.46	A	0.9794
1030	9.712	24.89	A	0.9794
995	10.05	5.504	A	0.9794
993.1	10.07	9.228	A	0.9794
987.4	10.13	6.042	A	0.9794
936	10.68	0.0257	A	0.9794
927.7	10.78	0.0012	A	0.9794
921.6	10.85	17.56	A	0.9794
912.8	10.96	0.1284	A	0.9794
909.4	11	0.6374	A	0.9794
904.3	11.06	1.322	A	0.9794
893.4	11.19	0.6671	A	0.9794
891.2	11.22	0.5231	A	0.9794
886.9	11.28	12.89	A	0.9794
870.3	11.49	0.9352	A	0.9794
866.2	11.54	12.13	A	0.9794
866	11.55	54.37	A	0.9794
849.3	11.77	0.5672	A	0.9794
847.7	11.8	19.28	A	0.9794
834.6	11.98	0.4949	A	0.9794
828.3	12.07	0.9784	A	0.9794
825.6	12.11	33.39	A	0.9794
801.8	12.47	3.87	A	0.9794
796.4	12.56	2.965	A	0.9794
793.8	12.6	24.35	A	0.9794
788.3	12.69	0.2713	A	0.9794
783.6	12.76	1.643	A	0.9794
775.3	12.9	22.92	A	0.9794
774.4	12.91	2.024	A	0.9794
768.5	13.01	4.979	A	0.9794
761.1	13.14	4.942	A	0.9794
759.6	13.16	71.05	A	0.9794
753.7	13.27	1.007	A	0.9794
746.9	13.39	46.58	A	0.9794
743.7	13.45	36.79	A	0.9794
731.6	13.67	7.28	A	0.9794
729.4	13.71	9.094	A	0.9794
724.7	13.8	30.17	A	0.9794
723.8	13.82	8.844	A	0.9794
719	13.91	0.1787	A	0.9794
715.9	13.97	0.0975	A	0.9794
715.2	13.98	0.753	A	0.9794
712.7	14.03	3.822	A	0.9794
706	14.16	0.231	A	0.9794
694.1	14.41	2.866	A	0.9794
685.1	14.6	2.559	A	0.9794
669	14.95	11.94	A	0.9794
653.4	15.3	1.924	A	0.9794
646.8	15.46	0.8828	A	0.9794
642.3	15.57	2.864	A	0.9794
639.3	15.64	0.5006	A	0.9794
626.6	15.96	6.26	A	0.9794
619.9	16.13	0.2628	A	0.9794
613.8	16.29	0.3393	A	0.9794
612.6	16.32	8.11	A	0.9794
607	16.48	0.4104	A	0.9794
604.8	16.53	0.438	A	0.9794
591.3	16.91	0.6226	A	0.9794
579.4	17.26	0.2371	A	0.9794
569.1	17.57	0.6816	A	0.9794
567.2	17.63	0.4081	A	0.9794
550.8	18.16	2.754	A	0.9794
549.2	18.21	1.395	A	0.9794
540.1	18.51	0.588	A	0.9794
535.8	18.67	0.63	A	0.9794
531.9	18.8	0.1133	A	0.9794
524.1	19.08	0.1367	A	0.9794
498.7	20.05	0.0682	A	0.9794
491.8	20.33	0.6979	A	0.9794
488.1	20.49	2.459	A	0.9794
486.4	20.56	0.5812	A	0.9794
474.8	21.06	5.027	A	0.9794
469.9	21.28	0.2175	A	0.9794
464.3	21.54	1.244	A	0.9794
443.2	22.57	2.909	A	0.9794
437.1	22.88	3.387	A	0.9794
433.6	23.06	19.55	A	0.9794
419.5	23.84	20.92	A	0.9794
412.2	24.26	0.2237	A	0.9794
387.2	25.83	0.2278	A	0.9794
363.3	27.53	5.182	A	0.9794
361.8	27.64	22.63	A	0.9794
343.9	29.08	0.5762	A	0.9794
329.2	30.37	1.92	A	0.9794
325.6	30.72	0.0988	A	0.9794
313.9	31.86	16.49	A	0.9794
304	32.9	0.1718	A	0.9794
294.5	33.96	0.1643	A	0.9794
285.7	35.01	0.5518	A	0.9794
279.6	35.77	0.574	A	0.9794
265.8	37.62	0.0807	A	0.9794
261.3	38.26	2.933	A	0.9794
228	43.86	0.1789	A	0.9794
210.9	47.41	0.0106	A	0.9794
189.3	52.83	0.0245	A	0.9794
188	53.19	3.596	A	0.9794
153.1	65.33	0.6609	A	0.9794
123.3	81.12	0.0443	A	0.9794
122.7	81.52	0.5971	A	0.9794
114.3	87.51	0.0103	A	0.9794
108.6	92.07	0.1702	A	0.9794
100.6	99.36	0.6292	A	0.9794
77.19	129.5	0.3872	A	0.9794
68.34	146.3	0.0093	A	0.9794
56.12	178.2	0.0602	A	0.9794
28.04	356.6	0.0029	A	0.9794
17.8	561.9	0.0137	A	0.9794
14.45	692	0.0028	A	0.9794
8.436	1185	0.0052	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