NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	19.81	A	0.9595
3136	3.188	22.66	A	0.9595
3103	3.223	108.6	A	0.9595
3102	3.224	154.7	A	0.9595
3100	3.226	10	A	0.9595
3099	3.227	149.1	A	0.9595
3095	3.231	26.24	A	0.9595
3094	3.232	8.104	A	0.9595
3093	3.233	19.32	A	0.9595
3087	3.239	15.82	A	0.9595
3085	3.242	4.342	A	0.9595
3082	3.245	2.158	A	0.9595
3080	3.247	13.93	A	0.9595
3077	3.25	0.5961	A	0.9595
3067	3.261	12.32	A	0.9595
3065	3.263	2.307	A	0.9595
3061	3.267	80.96	A	0.9595
3058	3.27	79.62	A	0.9595
3055	3.273	86.01	A	0.9595
3046	3.283	39.38	A	0.9595
3043	3.287	4.41	A	0.9595
3039	3.29	24.38	A	0.9595
3039	3.291	70.76	A	0.9595
3038	3.292	17.32	A	0.9595
1584	6.314	10.31	A	0.9523
1582	6.32	0.959	A	0.9523
1579	6.332	2.483	A	0.9523
1572	6.362	15.08	A	0.9523
1568	6.378	78.52	A	0.9523
1561	6.407	395.8	A	0.9523
1559	6.416	116.2	A	0.9523
1550	6.45	5.504	A	0.9523
1549	6.456	135.5	A	0.9523
1545	6.474	7.253	A	0.9523
1543	6.482	228.7	A	0.9523
1525	6.556	58.6	A	0.9523
1519	6.583	460	A	0.9523
1515	6.599	35.02	A	0.9523
1507	6.637	146.7	A	0.9523
1500	6.667	25.81	A	0.9523
1494	6.693	17.82	A	0.9523
1483	6.741	47.13	A	0.9523
1472	6.793	78.52	A	0.9523
1469	6.807	24	A	0.9523
1462	6.842	34.87	A	0.9523
1459	6.854	39.98	A	0.9523
1454	6.879	9.286	A	0.9523
1452	6.886	18.79	A	0.9523
1446	6.914	18.76	A	0.9523
1436	6.962	258.1	A	0.9523
1433	6.976	120.9	A	0.9523
1426	7.013	24.23	A	0.9523
1415	7.07	66.91	A	0.9523
1402	7.135	10.73	A	0.9523
1399	7.146	203.8	A	0.9523
1390	7.197	135.4	A	0.9523
1369	7.306	9.221	A	0.9523
1366	7.321	35.38	A	0.9523
1363	7.337	1.642	A	0.9523
1352	7.398	40.42	A	0.9523
1346	7.431	140	A	0.9523
1342	7.451	15.15	A	0.9523
1332	7.505	123.4	A	0.9523
1332	7.508	24.61	A	0.9523
1327	7.534	14.33	A	0.9523
1319	7.582	82.78	A	0.9523
1315	7.605	65.04	A	0.9523
1309	7.642	7.868	A	0.9523
1306	7.659	19.93	A	0.9523
1303	7.673	22.75	A	0.9523
1300	7.692	41.65	A	0.9523
1299	7.7	170.7	A	0.9523
1287	7.772	889.5	A	0.9523
1280	7.811	251.3	A	0.9523
1273	7.853	147.9	A	0.9523
1268	7.887	45.23	A	0.9523
1266	7.901	107.2	A	0.9523
1261	7.93	221.5	A	0.9523
1257	7.958	9.701	A	0.9523
1250	8.003	15.17	A	0.9523
1236	8.09	31.84	A	0.9523
1231	8.122	378.3	A	0.9523
1227	8.152	455.4	A	0.9523
1223	8.176	154.4	A	0.9523
1209	8.27	64.7	A	0.9523
1207	8.283	121.3	A	0.9523
1191	8.395	14.68	A	0.9523
1184	8.443	1.086	A	0.9523
1180	8.471	83.75	A	0.9523
1178	8.49	14.6	A	0.9523
1174	8.521	1.428	A	0.9523
1163	8.598	78.48	A	0.9523
1158	8.637	190.2	A	0.9523
1151	8.689	23.36	A	0.9523
1125	8.886	2.905	A	0.9523
1114	8.978	4.846	A	0.9523
1112	8.995	3.812	A	0.9523
1105	9.052	77.39	A	0.9523
1101	9.081	10.13	A	0.9523
1091	9.163	26.54	A	0.9523
1088	9.191	13.41	A	0.9523
1074	9.314	9.63	A	0.9523
1056	9.474	32.68	A	0.9563
1052	9.502	12.62	A	0.9563
1041	9.609	2.161	A	0.9563
1040	9.615	54.15	A	0.9563
1035	9.659	10.66	A	0.9563
1027	9.739	79.73	A	0.9563
1006	9.935	2.065	A	0.9563
988.5	10.12	0.5186	A	0.9563
984.8	10.15	4.702	A	0.9563
965.2	10.36	0.0015	A	0.9563
958.8	10.43	0.0006	A	0.9563
956.4	10.46	0.0059	A	0.9563
940.5	10.63	1.448	A	0.9563
934	10.71	0.3335	A	0.9563
932.9	10.72	3.655	A	0.9563
926.1	10.8	0.0117	A	0.9563
923.1	10.83	0.8051	A	0.9563
919.9	10.87	1.866	A	0.9563
911.6	10.97	1.241	A	0.9563
899.6	11.12	0.194	A	0.9563
891.4	11.22	41.67	A	0.9563
885.3	11.3	15.52	A	0.9563
873.1	11.45	0.1234	A	0.9563
861.5	11.61	11.17	A	0.9563
849.3	11.77	20.58	A	0.9563
848.4	11.79	4.155	A	0.9563
844.3	11.84	0.0019	A	0.9563
839.7	11.91	0.4147	A	0.9563
837.6	11.94	0.1247	A	0.9563
826.2	12.1	2.779	A	0.9563
816.7	12.24	30.96	A	0.9563
809.1	12.36	16.02	A	0.9563
800	12.5	0.3124	A	0.9563
794.4	12.59	3.06	A	0.9563
793.5	12.6	8.133	A	0.9563
784.1	12.75	0.459	A	0.9563
778.3	12.85	2.429	A	0.9563
776.4	12.88	67.53	A	0.9563
775	12.9	2.616	A	0.9563
765.5	13.06	0.0822	A	0.9563
759.2	13.17	4.914	A	0.9563
749.5	13.34	88.7	A	0.9563
747.5	13.38	0.6319	A	0.9563
746.8	13.39	79.77	A	0.9563
743.6	13.45	24.43	A	0.9563
736.8	13.57	0.1966	A	0.9563
733.3	13.64	1.183	A	0.9563
728.2	13.73	28.12	A	0.9563
724	13.81	11.03	A	0.9563
720.4	13.88	1.193	A	0.9563
714.6	13.99	0.4409	A	0.9563
710	14.08	0.0473	A	0.9563
705.7	14.17	3.789	A	0.9563
691.5	14.46	2.527	A	0.9563
688.3	14.53	1.29	A	0.9563
674.3	14.83	0.3211	A	0.9563
666.7	15	0.6273	A	0.9563
664.6	15.05	2.778	A	0.9563
648.7	15.42	0.1792	A	0.9563
646.1	15.48	3.038	A	0.9563
634.5	15.76	3.02	A	0.9563
627.6	15.93	0.1859	A	0.9563
622.6	16.06	3.596	A	0.9563
620	16.13	0.5162	A	0.9563
619.9	16.13	0.4205	A	0.9563
615	16.26	12.6	A	0.9563
599.4	16.68	0.6446	A	0.9563
593.2	16.86	7.858	A	0.9563
592.2	16.89	0.3918	A	0.9563
576	17.36	0.0522	A	0.9563
570.9	17.52	7.886	A	0.9563
565	17.7	6.127	A	0.9563
557.9	17.92	0.1585	A	0.9563
547.9	18.25	0.2508	A	0.9563
542.9	18.42	11.99	A	0.9563
539	18.55	0.3622	A	0.9563
533.5	18.74	0.8543	A	0.9563
521.5	19.18	1.302	A	0.9563
506.5	19.74	0.1132	A	0.9563
505.4	19.79	1.174	A	0.9563
494	20.24	2.101	A	0.9563
485.7	20.59	4.105	A	0.9563
480.5	20.81	0.4916	A	0.9563
474.7	21.07	0.7482	A	0.9563
467.2	21.4	0.3015	A	0.9563
463	21.6	0.9798	A	0.9563
454.1	22.02	0.1262	A	0.9563
439.7	22.74	5.405	A	0.9563
433.8	23.05	2.86	A	0.9563
432.6	23.12	10.08	A	0.9563
427.4	23.4	23.04	A	0.9563
399.6	25.03	5.815	A	0.9563
390.2	25.63	0.3599	A	0.9563
375.8	26.61	0.0551	A	0.9563
367.1	27.24	11.35	A	0.9563
332.6	30.07	0.6574	A	0.9563
320.1	31.24	0.4959	A	0.9563
313.4	31.91	2.035	A	0.9563
311.3	32.12	24.2	A	0.9563
302	33.12	0.2689	A	0.9563
295.3	33.86	1.507	A	0.9563
291.5	34.3	0.1223	A	0.9563
286.7	34.88	0.7093	A	0.9563
284.6	35.13	0.1352	A	0.9563
274.4	36.44	0.0607	A	0.9563
259.4	38.55	2.498	A	0.9563
234.6	42.62	0.0909	A	0.9563
218.5	45.76	3.211	A	0.9563
189	52.9	0.1526	A	0.9563
183	54.63	1.433	A	0.9563
170.2	58.75	0.013	A	0.9563
158.6	63.04	0.0729	A	0.9563
144.7	69.1	0.4773	A	0.9563
133.3	75.04	0.2589	A	0.9563
114.6	87.3	0.4085	A	0.9563
107.6	92.93	0.0812	A	0.9563
97.94	102.1	1.277	A	0.9563
86.1	116.1	0.0858	A	0.9563
75.03	133.3	0.0009	A	0.9563
71.6	139.7	0.3214	A	0.9563
58.59	170.7	0.0002	A	0.9563
52.55	190.3	0.2328	A	0.9563
26.55	376.7	0.0525	A	0.9563
20.13	496.8	0.0032	A	0.9563
7.815	1280	0.0057	A	0.9563
5.258	1902	0.0284	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re 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