NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.175	1.271	A	0.9597
3148	3.177	5.704	A	0.9597
3136	3.189	10.17	A	0.9597
3135	3.189	13.01	A	0.9597
3134	3.191	10.52	A	0.9597
3129	3.196	7.123	A	0.9597
3128	3.197	17.69	A	0.9597
3127	3.198	22.96	A	0.9597
3125	3.2	9.129	A	0.9597
3115	3.21	4.106	A	0.9597
3115	3.211	0.2196	A	0.9597
3114	3.211	0.8252	A	0.9597
3109	3.217	3.725	A	0.9597
3108	3.217	0.576	A	0.9597
3108	3.218	4.811	A	0.9597
3106	3.219	0.6879	A	0.9597
3106	3.22	4.649	A	0.9597
3104	3.221	1.322	A	0.9597
3103	3.222	5.346	A	0.9597
3095	3.231	4.826	A	0.9597
3093	3.233	5.992	A	0.9597
3092	3.234	3.892	A	0.9597
3091	3.235	5.061	A	0.9597
3091	3.235	1.549	A	0.9597
3087	3.239	1.827	A	0.9597
3085	3.242	4.132	A	0.9597
3084	3.243	0.4661	A	0.9597
3082	3.245	0.5415	A	0.9597
1605	6.232	28.29	A	0.9691
1603	6.237	41.34	A	0.9691
1603	6.238	17.49	A	0.9691
1600	6.251	259.3	A	0.9691
1597	6.261	230.6	A	0.9691
1589	6.294	12.73	A	0.9691
1579	6.335	120	A	0.9691
1573	6.359	101.5	A	0.9691
1567	6.383	15.42	A	0.9691
1562	6.404	221.8	A	0.9691
1556	6.428	417.9	A	0.9691
1555	6.431	4.785	A	0.9691
1551	6.446	160.4	A	0.9691
1549	6.454	956.1	A	0.9691
1532	6.526	75.75	A	0.9691
1526	6.554	6.484	A	0.9691
1520	6.58	10	A	0.9691
1508	6.63	24.08	A	0.9691
1504	6.648	368.1	A	0.9691
1495	6.689	7.823	A	0.9691
1492	6.704	26.04	A	0.9691
1490	6.713	21.14	A	0.9691
1484	6.74	1.544	A	0.9691
1478	6.766	358.9	A	0.9691
1474	6.786	9.515	A	0.9691
1464	6.829	194.9	A	0.9691
1462	6.842	108.7	A	0.9691
1460	6.85	146.4	A	0.9691
1451	6.894	12.61	A	0.9691
1447	6.912	29.23	A	0.9691
1442	6.933	11.53	A	0.9691
1439	6.947	2.192	A	0.9691
1429	6.998	136.8	A	0.9691
1417	7.057	5.117	A	0.9691
1406	7.112	24.6	A	0.9691
1405	7.117	37.64	A	0.9691
1402	7.131	19.14	A	0.9691
1386	7.214	102.1	A	0.9691
1379	7.252	49.43	A	0.9691
1374	7.278	73.37	A	0.9691
1361	7.345	52.35	A	0.9691
1356	7.374	137.5	A	0.9691
1354	7.383	60.86	A	0.9691
1352	7.398	69.79	A	0.9691
1349	7.414	36.93	A	0.9691
1344	7.439	155.1	A	0.9691
1340	7.46	67.48	A	0.9691
1339	7.469	142	A	0.9691
1327	7.538	285.8	A	0.9691
1325	7.548	64.36	A	0.9691
1323	7.556	88.23	A	0.9691
1320	7.573	16.98	A	0.9691
1315	7.604	303.2	A	0.9691
1312	7.622	7.635	A	0.9691
1305	7.661	81.55	A	0.9691
1297	7.71	21.75	A	0.9691
1294	7.729	395.7	A	0.9691
1291	7.747	5.991	A	0.9691
1279	7.817	21.22	A	0.9691
1271	7.87	115.7	A	0.9691
1261	7.927	172.2	A	0.9691
1259	7.945	284.6	A	0.9691
1252	7.99	110.6	A	0.9691
1249	8.007	60.74	A	0.9691
1246	8.026	239.1	A	0.9691
1244	8.038	81.34	A	0.9691
1235	8.097	71.52	A	0.9691
1232	8.116	6.281	A	0.9691
1214	8.239	3.372	A	0.9691
1211	8.258	14.48	A	0.9691
1203	8.31	32.9	A	0.9691
1196	8.36	17.4	A	0.9691
1188	8.416	66.14	A	0.9691
1183	8.457	36.63	A	0.9691
1179	8.481	41.06	A	0.9691
1169	8.557	20.68	A	0.9691
1163	8.598	0.2849	A	0.9691
1150	8.694	12.56	A	0.9691
1148	8.708	19.9	A	0.9691
1133	8.824	2.6	A	0.9691
1122	8.917	0.1105	A	0.9691
1114	8.976	18.2	A	0.9691
1110	9.008	9.029	A	0.9691
1106	9.038	25.65	A	0.9691
1101	9.082	1.429	A	0.9691
1098	9.105	28.05	A	0.9691
1088	9.195	5.291	A	0.9691
1080	9.255	56.98	A	0.9794
1074	9.307	0.6585	A	0.9794
1067	9.371	51.81	A	0.9794
1058	9.449	17.38	A	0.9794
1055	9.479	65.64	A	0.9794
1039	9.628	15.89	A	0.9794
1018	9.819	26.02	A	0.9794
996.7	10.03	38.57	A	0.9794
993.9	10.06	97.02	A	0.9794
991.5	10.09	0.0801	A	0.9794
988.9	10.11	0.0738	A	0.9794
987.4	10.13	68.43	A	0.9794
986.3	10.14	14.86	A	0.9794
979	10.21	0.0332	A	0.9794
974.6	10.26	0.0568	A	0.9794
974	10.27	0.2707	A	0.9794
969.8	10.31	0.0271	A	0.9794
964.8	10.37	0.0322	A	0.9794
950.3	10.52	0.1618	A	0.9794
941.5	10.62	0.535	A	0.9794
938.1	10.66	6.902	A	0.9794
930.7	10.74	0.293	A	0.9794
910.9	10.98	0.083	A	0.9794
905.2	11.05	0.1114	A	0.9794
898.3	11.13	0.0434	A	0.9794
892.8	11.2	0.2909	A	0.9794
890.8	11.23	0.3354	A	0.9794
876.8	11.41	10.42	A	0.9794
869.5	11.5	41.82	A	0.9794
858.9	11.64	3.795	A	0.9794
853.7	11.71	0.7818	A	0.9794
853.3	11.72	0.8563	A	0.9794
849.3	11.77	23.21	A	0.9794
849.2	11.78	8.896	A	0.9794
838.5	11.93	11.09	A	0.9794
831.7	12.02	31.38	A	0.9794
827.4	12.09	15.16	A	0.9794
812	12.32	11.03	A	0.9794
808.6	12.37	7.015	A	0.9794
807.7	12.38	0.0202	A	0.9794
799.7	12.5	0.6144	A	0.9794
796.8	12.55	19.14	A	0.9794
789.5	12.67	33.83	A	0.9794
787.6	12.7	47.64	A	0.9794
784.8	12.74	66.75	A	0.9794
762.9	13.11	63.02	A	0.9794
759.7	13.16	32.25	A	0.9794
747.5	13.38	14.51	A	0.9794
745.5	13.41	86.02	A	0.9794
743.1	13.46	3.612	A	0.9794
740.7	13.5	39.75	A	0.9794
735.6	13.59	19.56	A	0.9794
730.9	13.68	5.581	A	0.9794
722.4	13.84	14.93	A	0.9794
719.5	13.9	6.12	A	0.9794
718.9	13.91	7.171	A	0.9794
717.6	13.94	1.168	A	0.9794
716	13.97	2.252	A	0.9794
711.7	14.05	2.239	A	0.9794
702.6	14.23	3.176	A	0.9794
696.6	14.35	73.78	A	0.9794
691.5	14.46	2.508	A	0.9794
684.4	14.61	91.45	A	0.9794
681.5	14.67	39.82	A	0.9794
666.9	14.99	4.831	A	0.9794
650	15.38	2.94	A	0.9794
646.8	15.46	17.84	A	0.9794
641	15.6	1.362	A	0.9794
638.4	15.66	0.5334	A	0.9794
625.1	16	3.871	A	0.9794
620.5	16.12	42.01	A	0.9794
617.6	16.19	10.32	A	0.9794
611.7	16.35	5.25	A	0.9794
608	16.45	1.539	A	0.9794
606.9	16.48	2.082	A	0.9794
603.9	16.56	0.9326	A	0.9794
592.1	16.89	5.081	A	0.9794
587.3	17.03	3.048	A	0.9794
584.3	17.12	1.136	A	0.9794
575.4	17.38	0.9711	A	0.9794
564.5	17.71	2.404	A	0.9794
550	18.18	8.377	A	0.9794
545.1	18.34	3.696	A	0.9794
539.1	18.55	2.985	A	0.9794
526.2	19	1.515	A	0.9794
516.7	19.36	2.072	A	0.9794
512.2	19.52	1.835	A	0.9794
505.1	19.8	0.1051	A	0.9794
501.1	19.95	2.391	A	0.9794
497.6	20.1	0.7036	A	0.9794
484.3	20.65	8.888	A	0.9794
473.4	21.13	0.8939	A	0.9794
471.2	21.22	0.2473	A	0.9794
470.3	21.26	1.371	A	0.9794
464.2	21.54	0.2363	A	0.9794
459.4	21.77	0.8898	A	0.9794
454.9	21.98	0.0876	A	0.9794
445.6	22.44	1.419	A	0.9794
439.1	22.77	1.293	A	0.9794
437.8	22.84	1.244	A	0.9794
434.5	23.02	0.0697	A	0.9794
419.8	23.82	1.275	A	0.9794
412.9	24.22	0.8921	A	0.9794
406.1	24.63	1.163	A	0.9794
402.2	24.87	0.6055	A	0.9794
368.6	27.13	0.1298	A	0.9794
360.3	27.76	6.178	A	0.9794
341	29.32	0.9897	A	0.9794
330.1	30.29	1.855	A	0.9794
320.6	31.19	0.8909	A	0.9794
314.5	31.8	0.8235	A	0.9794
308	32.47	6.811	A	0.9794
303.4	32.96	2.086	A	0.9794
302.7	33.04	3.431	A	0.9794
297	33.67	1.454	A	0.9794
295.5	33.84	3.18	A	0.9794
290.5	34.42	8.231	A	0.9794
285	35.08	2.541	A	0.9794
257.5	38.84	1.164	A	0.9794
250.2	39.96	3.22	A	0.9794
220	45.46	0.905	A	0.9794
210.5	47.5	11.61	A	0.9794
195.4	51.17	2.392	A	0.9794
184	54.36	0.2831	A	0.9794
176.4	56.69	1.038	A	0.9794
158.9	62.91	3.32	A	0.9794
139.1	71.91	3.008	A	0.9794
127.8	78.22	0.5678	A	0.9794
120.8	82.8	1.258	A	0.9794
116.2	86.03	0.2349	A	0.9794
110.6	90.42	0.3619	A	0.9794
107.4	93.12	1.728	A	0.9794
105.1	95.16	1.955	A	0.9794
89.89	111.2	0.4587	A	0.9794
69.1	144.7	0.5703	A	0.9794
62.18	160.8	0.0504	A	0.9794
50.75	197	0.5684	A	0.9794
41.58	240.5	0.6333	A	0.9794
28.49	351	0.095	A	0.9794
24.04	416	0.0638	A	0.9794
16.69	599.3	0.0399	A	0.9794
9.918	1008	0.1853	A	0.9794
6.345	1576	0.1349	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