NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	28.39	A	0.9597
3128	3.196	24.6	A	0.9597
3103	3.223	115.4	A	0.9597
3099	3.227	115.1	A	0.9597
3098	3.228	6.134	A	0.9597
3097	3.229	57.74	A	0.9597
3092	3.234	15.37	A	0.9597
3090	3.236	4.213	A	0.9597
3088	3.239	1.188	A	0.9597
3084	3.242	28.75	A	0.9597
3082	3.245	25.1	A	0.9597
3081	3.245	6.955	A	0.9597
3077	3.249	9.268	A	0.9597
3077	3.25	2.214	A	0.9597
3070	3.257	0.0179	A	0.9597
3064	3.264	0.6711	A	0.9597
3059	3.269	63.36	A	0.9597
3057	3.271	74.79	A	0.9597
3056	3.272	97.35	A	0.9597
3042	3.287	3.022	A	0.9597
3041	3.289	16.3	A	0.9597
3040	3.29	48.9	A	0.9597
3039	3.29	32.41	A	0.9597
3038	3.291	92.6	A	0.9597
1609	6.214	15.78	A	0.9691
1608	6.219	1.352	A	0.9691
1606	6.228	1.294	A	0.9691
1604	6.236	78.18	A	0.9691
1597	6.262	196.5	A	0.9691
1588	6.297	51.39	A	0.9691
1578	6.336	981.5	A	0.9691
1575	6.35	340.8	A	0.9691
1574	6.355	241.7	A	0.9691
1568	6.379	73.07	A	0.9691
1566	6.387	29.74	A	0.9691
1557	6.422	398.6	A	0.9691
1537	6.506	49.35	A	0.9691
1537	6.508	74.37	A	0.9691
1528	6.547	8.588	A	0.9691
1519	6.585	20.49	A	0.9691
1511	6.619	76.4	A	0.9691
1507	6.637	27.05	A	0.9691
1497	6.681	11.89	A	0.9691
1490	6.71	169.5	A	0.9691
1481	6.753	34.69	A	0.9691
1478	6.766	89.14	A	0.9691
1474	6.786	8.865	A	0.9691
1466	6.821	34.02	A	0.9691
1458	6.857	34.43	A	0.9691
1453	6.883	12.26	A	0.9691
1444	6.925	101.1	A	0.9691
1438	6.956	92.91	A	0.9691
1427	7.007	14.39	A	0.9691
1421	7.036	4.67	A	0.9691
1413	7.078	3.85	A	0.9691
1392	7.186	2.786	A	0.9691
1385	7.22	11.59	A	0.9691
1380	7.247	8.508	A	0.9691
1373	7.285	4.306	A	0.9691
1368	7.309	33.18	A	0.9691
1361	7.346	9.384	A	0.9691
1358	7.366	7.585	A	0.9691
1353	7.394	1.717	A	0.9691
1343	7.446	116	A	0.9691
1332	7.505	94.36	A	0.9691
1331	7.513	141.2	A	0.9691
1328	7.529	96.52	A	0.9691
1323	7.56	28.82	A	0.9691
1318	7.589	4.724	A	0.9691
1315	7.602	9.206	A	0.9691
1308	7.646	98.8	A	0.9691
1304	7.671	653.7	A	0.9691
1301	7.685	75.1	A	0.9691
1290	7.752	53.13	A	0.9691
1281	7.808	95.28	A	0.9691
1277	7.828	355.9	A	0.9691
1271	7.867	589.5	A	0.9691
1265	7.908	12.07	A	0.9691
1258	7.947	64.84	A	0.9691
1251	7.992	84.88	A	0.9691
1248	8.015	17.57	A	0.9691
1236	8.088	535.1	A	0.9691
1234	8.101	262.5	A	0.9691
1227	8.151	181.9	A	0.9691
1218	8.208	68.79	A	0.9691
1208	8.277	5.943	A	0.9691
1201	8.326	9.148	A	0.9691
1192	8.39	81.9	A	0.9691
1181	8.466	14.05	A	0.9691
1172	8.535	5.108	A	0.9691
1166	8.577	1.323	A	0.9691
1162	8.603	17.51	A	0.9691
1161	8.612	4.794	A	0.9691
1146	8.725	5.412	A	0.9691
1135	8.814	9.324	A	0.9691
1124	8.901	5.781	A	0.9691
1115	8.968	11.92	A	0.9691
1106	9.038	30.11	A	0.9691
1105	9.047	11.35	A	0.9691
1091	9.169	57.2	A	0.9691
1088	9.192	3.701	A	0.9691
1074	9.308	4.099	A	0.9794
1069	9.357	15.98	A	0.9794
1064	9.396	9.111	A	0.9794
1060	9.431	27.75	A	0.9794
1054	9.49	34.85	A	0.9794
1043	9.591	45.41	A	0.9794
1031	9.701	53.1	A	0.9794
997.2	10.03	12.23	A	0.9794
995.1	10.05	7.495	A	0.9794
986.6	10.14	2.196	A	0.9794
933.2	10.72	0.0322	A	0.9794
931.2	10.74	0.0012	A	0.9794
930.2	10.75	1.485	A	0.9794
929.4	10.76	0.0328	A	0.9794
914.2	10.94	0.5088	A	0.9794
912.4	10.96	0.3306	A	0.9794
905.7	11.04	5.915	A	0.9794
898.2	11.13	0.9042	A	0.9794
896.2	11.16	1.84	A	0.9794
894	11.19	8.693	A	0.9794
891.4	11.22	0.6736	A	0.9794
884.2	11.31	0.1663	A	0.9794
868.9	11.51	44.14	A	0.9794
860.1	11.63	0.2486	A	0.9794
840.5	11.9	0.2347	A	0.9794
833	12.01	1.939	A	0.9794
831.5	12.03	0.3548	A	0.9794
821.8	12.17	7.56	A	0.9794
812.8	12.3	2.853	A	0.9794
811.2	12.33	0.5728	A	0.9794
799.7	12.5	14.95	A	0.9794
798.9	12.52	1.671	A	0.9794
794.3	12.59	14.43	A	0.9794
794.2	12.59	0.6524	A	0.9794
787.1	12.7	0.9518	A	0.9794
774	12.92	0.9657	A	0.9794
771.2	12.97	22.52	A	0.9794
766.3	13.05	14.17	A	0.9794
765.5	13.06	45	A	0.9794
763.9	13.09	51.74	A	0.9794
747	13.39	6.463	A	0.9794
745.2	13.42	28.13	A	0.9794
742.2	13.47	8.469	A	0.9794
740.6	13.5	37.02	A	0.9794
734.6	13.61	10.87	A	0.9794
732.2	13.66	20.05	A	0.9794
722.7	13.84	0.1832	A	0.9794
721.1	13.87	6.14	A	0.9794
717.5	13.94	8.15	A	0.9794
715.7	13.97	0.7344	A	0.9794
705.4	14.18	0.3847	A	0.9794
703	14.23	4.117	A	0.9794
689.3	14.51	0.6804	A	0.9794
688.2	14.53	0.4479	A	0.9794
675.5	14.8	0.2811	A	0.9794
674.6	14.82	0.632	A	0.9794
665.6	15.02	3.423	A	0.9794
663.3	15.08	1.019	A	0.9794
662.2	15.1	12.09	A	0.9794
652	15.34	6.855	A	0.9794
643.2	15.55	0.3633	A	0.9794
633.9	15.77	0.6387	A	0.9794
627.5	15.94	3.727	A	0.9794
618	16.18	4.13	A	0.9794
617.3	16.2	2.654	A	0.9794
615	16.26	1.395	A	0.9794
606	16.5	5.142	A	0.9794
604.3	16.55	0.3023	A	0.9794
587.3	17.03	1.376	A	0.9794
586.1	17.06	1.121	A	0.9794
582.1	17.18	1.101	A	0.9794
576.1	17.36	1.979	A	0.9794
570.3	17.54	0.3638	A	0.9794
564.3	17.72	1.051	A	0.9794
553.9	18.05	0.2212	A	0.9794
540.3	18.51	0.6997	A	0.9794
539.9	18.52	4.566	A	0.9794
532.6	18.78	0.0297	A	0.9794
522.7	19.13	1.298	A	0.9794
514.9	19.42	6.94	A	0.9794
505	19.8	0.2802	A	0.9794
500.4	19.98	7.25	A	0.9794
491.5	20.35	0.4133	A	0.9794
482	20.75	0.7632	A	0.9794
472.9	21.15	0.4825	A	0.9794
465.7	21.47	1.644	A	0.9794
456.8	21.89	1.442	A	0.9794
448.2	22.31	11.62	A	0.9794
445.2	22.46	1.216	A	0.9794
437.5	22.86	0.0793	A	0.9794
429.2	23.3	5.398	A	0.9794
421.3	23.74	18.92	A	0.9794
392.4	25.48	2.107	A	0.9794
389.8	25.65	23.3	A	0.9794
365.9	27.33	3.329	A	0.9794
360.7	27.72	1.522	A	0.9794
351.8	28.43	0.4447	A	0.9794
343.6	29.1	3.142	A	0.9794
339.3	29.47	0.2293	A	0.9794
324.2	30.85	0.0665	A	0.9794
309.8	32.28	0.0179	A	0.9794
296.7	33.7	0.0857	A	0.9794
294.2	33.99	0.2097	A	0.9794
289.9	34.49	0.5178	A	0.9794
272.2	36.74	0.5581	A	0.9794
266.3	37.55	11.41	A	0.9794
262.4	38.11	0.2023	A	0.9794
239.7	41.72	0.1438	A	0.9794
213.4	46.86	1.673	A	0.9794
195	51.27	0.0745	A	0.9794
183.8	54.41	0.6318	A	0.9794
163.7	61.08	0.044	A	0.9794
153.7	65.07	1.396	A	0.9794
151.9	65.84	0.072	A	0.9794
132.4	75.51	0.5182	A	0.9794
119.9	83.42	0.4391	A	0.9794
108.8	91.94	0.1377	A	0.9794
105.2	95.07	0.3814	A	0.9794
91.03	109.9	0.0345	A	0.9794
70.05	142.8	0.0592	A	0.9794
67.62	147.9	0.1507	A	0.9794
51.81	193	0.2055	A	0.9794
45.2	221.2	0.0459	A	0.9794
36.49	274	0.0006	A	0.9794
18.67	535.5	0.0004	A	0.9794
10.84	922.2	0.0167	A	0.9794
6.553	1526	0.004	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