NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.181	0.0065	A	0.9597
3143	3.181	24.82	B	0.9597
3112	3.213	0.0029	A	0.9597
3112	3.213	90.28	B	0.9597
3110	3.215	0.2004	A	0.9597
3110	3.215	60.05	B	0.9597
3099	3.227	14.15	B	0.9597
3099	3.227	0.1096	A	0.9597
3094	3.232	0.02	A	0.9597
3094	3.232	26.48	B	0.9597
3092	3.234	10.13	B	0.9597
3091	3.235	0.0057	A	0.9597
3089	3.237	0.0125	A	0.9597
3089	3.237	3.231	B	0.9597
3073	3.254	0.1339	A	0.9597
3073	3.254	73.85	B	0.9597
3064	3.264	0.0639	A	0.9597
3064	3.264	67.29	B	0.9597
3063	3.265	14.11	B	0.9597
3062	3.265	0.1953	A	0.9597
3059	3.269	0.0031	A	0.9597
3059	3.269	1.277	B	0.9597
1615	6.192	0.0028	A	0.9691
1615	6.193	1.566	B	0.9691
1605	6.232	1.243	B	0.9691
1604	6.235	0.1363	A	0.9691
1600	6.25	11.44	B	0.9691
1600	6.251	0.0252	A	0.9691
1598	6.259	37.73	B	0.9691
1597	6.263	0.0271	A	0.9691
1592	6.281	0.0022	A	0.9691
1590	6.288	11.35	B	0.9691
1582	6.322	0.0605	A	0.9691
1581	6.323	1.419	B	0.9691
1578	6.336	0.0013	A	0.9691
1546	6.468	8.973	B	0.9691
1532	6.526	0.0242	A	0.9691
1525	6.558	8.012	B	0.9691
1501	6.663	0.6787	B	0.9691
1499	6.671	0.006	A	0.9691
1487	6.724	0.0388	A	0.9691
1487	6.725	7.555	B	0.9691
1475	6.778	21.1	B	0.9691
1475	6.779	0.0012	A	0.9691
1464	6.83	0.0007	A	0.9691
1457	6.865	23.9	B	0.9691
1443	6.929	0.7224	B	0.9691
1438	6.953	0.215	A	0.9691
1422	7.034	0.0042	A	0.9691
1410	7.091	0.0009	A	0.9691
1397	7.16	0.995	B	0.9691
1394	7.172	95.65	B	0.9691
1378	7.257	0.0185	A	0.9691
1371	7.291	5.465	B	0.9691
1366	7.323	0	A	0.9691
1352	7.394	0.4687	B	0.9691
1349	7.414	0.072	A	0.9691
1343	7.447	16.11	B	0.9691
1340	7.464	0.0009	A	0.9691
1334	7.495	4.94	B	0.9691
1331	7.514	0.0072	A	0.9691
1325	7.549	9.04	B	0.9691
1325	7.549	0.0001	A	0.9691
1317	7.594	5.139	B	0.9691
1314	7.608	0	A	0.9691
1307	7.651	1.257	B	0.9691
1297	7.708	0.0025	A	0.9691
1284	7.787	2.685	B	0.9691
1276	7.837	0.0012	A	0.9691
1271	7.869	4.952	B	0.9691
1262	7.922	0.0002	A	0.9691
1257	7.958	3.084	B	0.9691
1246	8.024	0.0078	A	0.9691
1241	8.059	0.002	A	0.9691
1235	8.098	1.501	B	0.9691
1212	8.251	0.694	B	0.9691
1211	8.256	0.0098	A	0.9691
1210	8.264	0.0025	A	0.9691
1201	8.328	0.7232	B	0.9691
1183	8.453	0.0078	A	0.9691
1178	8.49	4.682	B	0.9691
1172	8.535	0.0099	A	0.9691
1167	8.566	1.79	B	0.9691
1156	8.649	0.0003	A	0.9691
1140	8.768	1.325	B	0.9691
1128	8.863	0.0073	A	0.9691
1124	8.893	4.063	B	0.9691
1114	8.975	6.421	B	0.9691
1109	9.02	0.0096	A	0.9691
1104	9.054	3.888	B	0.9691
1098	9.111	0.0189	A	0.9691
1092	9.155	3.461	B	0.9691
1081	9.25	0.0024	A	0.9794
1072	9.326	7.313	B	0.9794
1068	9.363	0.0266	A	0.9794
1049	9.533	3.406	B	0.9794
1041	9.602	0.0005	A	0.9794
1008	9.925	1.834	B	0.9794
1007	9.933	0.0002	A	0.9794
990.4	10.1	0.1816	B	0.9794
956.3	10.46	0.0015	B	0.9794
956.2	10.46	0.0079	A	0.9794
943.8	10.6	0.8771	A	0.9794
943.2	10.6	0.0182	B	0.9794
934.8	10.7	0.0646	B	0.9794
933.7	10.71	0.0027	A	0.9794
918.9	10.88	0.0008	A	0.9794
913.3	10.95	1.558	A	0.9794
912.4	10.96	0.0339	B	0.9794
897.1	11.15	0.5844	B	0.9794
877.4	11.4	0.0984	B	0.9794
875.2	11.43	0.0355	A	0.9794
866.2	11.54	0.0049	A	0.9794
861.5	11.61	0.8973	A	0.9794
858.7	11.65	0.244	B	0.9794
852.2	11.73	0.4488	B	0.9794
846.7	11.81	0.0392	B	0.9794
845.3	11.83	0.6754	A	0.9794
844.7	11.84	0.0267	A	0.9794
821.2	12.18	0.7594	B	0.9794
813.9	12.29	12.94	A	0.9794
805.5	12.41	3.946	B	0.9794
799.3	12.51	0.0952	B	0.9794
796.1	12.56	15.97	A	0.9794
784.7	12.74	0.8665	B	0.9794
783.5	12.76	92.49	A	0.9794
776.8	12.87	0.2907	A	0.9794
773.9	12.92	2.325	B	0.9794
753.6	13.27	88.68	A	0.9794
753.5	13.27	0.1928	B	0.9794
744.2	13.44	0.2057	B	0.9794
740.8	13.5	29.41	A	0.9794
740.4	13.51	5.103	A	0.9794
732.2	13.66	1.294	A	0.9794
729.9	13.7	0.3358	B	0.9794
728.6	13.72	0.1969	A	0.9794
723.5	13.82	0.6261	B	0.9794
716.5	13.96	0.0047	A	0.9794
705	14.19	0.2562	B	0.9794
689.8	14.5	0.2546	B	0.9794
689.1	14.51	4.647	A	0.9794
678.6	14.74	0.0005	A	0.9794
675.2	14.81	0.0639	B	0.9794
662.3	15.1	0.2966	A	0.9794
661.8	15.11	2.127	B	0.9794
640.9	15.6	5.688	B	0.9794
633.2	15.79	0.014	B	0.9794
629.5	15.89	0.0094	A	0.9794
621.1	16.1	0.7234	A	0.9794
615.4	16.25	1.583	B	0.9794
614.6	16.27	0.0011	A	0.9794
612.5	16.33	15.34	B	0.9794
602.8	16.59	0.1971	A	0.9794
583.2	17.15	0.0762	B	0.9794
569.7	17.55	0.4969	B	0.9794
563.5	17.75	0	A	0.9794
556.1	17.98	13.49	B	0.9794
552.2	18.11	0.9604	A	0.9794
549.2	18.21	0.0002	A	0.9794
537.3	18.61	1.117	B	0.9794
537	18.62	1.047	A	0.9794
524.5	19.07	1.529	B	0.9794
514.2	19.45	0.0677	B	0.9794
500.7	19.97	0.0127	A	0.9794
490.4	20.39	0.061	A	0.9794
487.2	20.53	2.142	B	0.9794
481.8	20.76	0.5362	B	0.9794
477.6	20.94	0.3602	A	0.9794
453.7	22.04	0.0845	B	0.9794
453.2	22.06	0.436	A	0.9794
443.9	22.53	0.0001	B	0.9794
435.3	22.97	2.243	A	0.9794
402.7	24.83	0.0001	A	0.9794
394.3	25.36	0.2853	B	0.9794
392	25.51	0.3875	B	0.9794
383.2	26.1	0.0367	A	0.9794
353	28.33	0.0105	A	0.9794
342.1	29.23	0.1239	B	0.9794
330.8	30.23	0.0135	B	0.9794
324.2	30.84	0.0049	A	0.9794
315.8	31.67	0.0181	B	0.9794
313.8	31.87	0.6363	A	0.9794
307.4	32.53	0.0386	B	0.9794
286.4	34.91	0.4498	A	0.9794
270.4	36.98	0.0046	A	0.9794
268.8	37.2	0.4102	B	0.9794
244.3	40.94	0.0031	B	0.9794
241.7	41.37	0.001	A	0.9794
208.1	48.06	0.2984	A	0.9794
178.9	55.89	0.4848	A	0.9794
170.5	58.66	0.0349	B	0.9794
166.7	60	0.0342	A	0.9794
137.5	72.74	0.017	B	0.9794
123.3	81.08	0.7074	A	0.9794
115	86.94	0.1632	B	0.9794
110.3	90.64	0.4251	A	0.9794
107.6	92.95	0.0427	B	0.9794
85.54	116.9	0.008	B	0.9794
70.86	141.1	0.7215	A	0.9794
54.84	182.3	0.0002	B	0.9794
51.2	195.3	0.4563	A	0.9794
11.9	840.1	0.0042	A	0.9794
10.05	995	0.0001	B	0.9794
4.009	2494	0.0014	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