NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	6.694	A	0.9595
3130	3.195	75.17	A	0.9595
3127	3.198	63.23	A	0.9595
3126	3.199	27.48	A	0.9595
3124	3.201	49.78	A	0.9595
3113	3.213	0.9079	A	0.9595
3101	3.225	197.9	A	0.9595
3098	3.228	256.4	A	0.9595
3095	3.231	20.37	A	0.9595
3094	3.232	29.28	A	0.9595
3093	3.233	5.419	A	0.9595
3093	3.233	1.72	A	0.9595
3091	3.236	1.809	A	0.9595
3090	3.236	14.54	A	0.9595
3088	3.238	61.27	A	0.9595
3085	3.242	52.68	A	0.9595
3083	3.243	8.729	A	0.9595
3083	3.244	3.337	A	0.9595
3081	3.246	0.9894	A	0.9595
3078	3.249	14.27	A	0.9595
3065	3.263	152.7	A	0.9595
3064	3.264	94.16	A	0.9595
3061	3.266	72.2	A	0.9595
3061	3.267	81.58	A	0.9595
3059	3.27	72.19	A	0.9595
3046	3.283	13.19	A	0.9595
3045	3.284	14.1	A	0.9595
3045	3.284	12.17	A	0.9595
3043	3.286	31.77	A	0.9595
3042	3.287	3.532	A	0.9595
3041	3.288	53.08	A	0.9595
3035	3.295	88.14	A	0.9595
1586	6.306	7.956	A	0.9523
1585	6.309	12.38	A	0.9523
1580	6.329	68.02	A	0.9523
1576	6.346	692.9	A	0.9523
1572	6.36	42.56	A	0.9523
1565	6.389	84.5	A	0.9523
1561	6.406	421.1	A	0.9523
1547	6.463	53.97	A	0.9523
1547	6.466	1.264	A	0.9523
1543	6.479	3.227	A	0.9523
1542	6.485	555.8	A	0.9523
1540	6.495	70.56	A	0.9523
1537	6.507	15	A	0.9523
1532	6.525	3277	A	0.9523
1524	6.56	17.57	A	0.9523
1515	6.599	288.4	A	0.9523
1499	6.673	1282	A	0.9523
1495	6.691	9.202	A	0.9523
1486	6.729	122.9	A	0.9523
1484	6.74	26.9	A	0.9523
1482	6.747	50.04	A	0.9523
1479	6.763	140.5	A	0.9523
1474	6.786	11.43	A	0.9523
1460	6.849	43.22	A	0.9523
1450	6.896	11.13	A	0.9523
1448	6.908	52.07	A	0.9523
1443	6.929	14.56	A	0.9523
1440	6.946	16.55	A	0.9523
1437	6.96	175.9	A	0.9523
1434	6.972	205.2	A	0.9523
1429	6.997	69.06	A	0.9523
1428	7.003	352	A	0.9523
1422	7.033	257.1	A	0.9523
1419	7.048	233.7	A	0.9523
1414	7.073	56.01	A	0.9523
1395	7.169	1992	A	0.9523
1386	7.213	629.6	A	0.9523
1380	7.248	456.4	A	0.9523
1373	7.281	62.51	A	0.9523
1353	7.391	68.85	A	0.9523
1336	7.485	13.1	A	0.9523
1332	7.509	26.48	A	0.9523
1329	7.522	0.7448	A	0.9523
1321	7.568	21.77	A	0.9523
1321	7.571	30.9	A	0.9523
1315	7.606	38.49	A	0.9523
1312	7.621	477.4	A	0.9523
1310	7.635	103.8	A	0.9523
1308	7.644	238.7	A	0.9523
1307	7.652	289.5	A	0.9523
1302	7.681	25.71	A	0.9523
1294	7.725	898.5	A	0.9523
1292	7.738	430	A	0.9523
1290	7.749	175.6	A	0.9523
1285	7.783	158.4	A	0.9523
1282	7.798	348.4	A	0.9523
1280	7.812	880	A	0.9523
1270	7.871	4100	A	0.9523
1267	7.89	733.4	A	0.9523
1257	7.956	10.69	A	0.9523
1246	8.025	435.6	A	0.9523
1237	8.086	79.22	A	0.9523
1235	8.095	7.611	A	0.9523
1230	8.132	1085	A	0.9523
1227	8.147	226.7	A	0.9523
1227	8.151	69.95	A	0.9523
1218	8.211	1169	A	0.9523
1216	8.221	2340	A	0.9523
1205	8.3	1108	A	0.9523
1191	8.394	36.8	A	0.9523
1189	8.41	72.68	A	0.9523
1183	8.456	368.3	A	0.9523
1181	8.467	0.4369	A	0.9523
1178	8.486	588.3	A	0.9523
1177	8.498	189.7	A	0.9523
1174	8.52	10.97	A	0.9523
1170	8.546	105.2	A	0.9523
1134	8.817	1011	A	0.9523
1128	8.865	1737	A	0.9523
1123	8.902	450.6	A	0.9523
1112	8.996	565.8	A	0.9523
1106	9.041	232.9	A	0.9523
1103	9.065	497	A	0.9523
1097	9.116	0.6437	A	0.9523
1096	9.127	0.9838	A	0.9523
1088	9.187	254.3	A	0.9523
1079	9.271	231.1	A	0.9523
1075	9.3	620	A	0.9523
1061	9.428	1.928	A	0.9563
1059	9.446	95.97	A	0.9563
1056	9.471	18.4	A	0.9563
1053	9.493	12.4	A	0.9563
1048	9.542	42.12	A	0.9563
1045	9.567	16.77	A	0.9563
1043	9.589	341.1	A	0.9563
1021	9.798	17.37	A	0.9563
1008	9.916	2.071	A	0.9563
998	10.02	170.7	A	0.9563
990.7	10.09	668	A	0.9563
988.6	10.12	8.842	A	0.9563
987.7	10.12	219.8	A	0.9563
966.8	10.34	0.0723	A	0.9563
966.6	10.35	0.01	A	0.9563
963.4	10.38	0.0118	A	0.9563
962.7	10.39	0.0289	A	0.9563
955.6	10.46	0.053	A	0.9563
947.9	10.55	9.256	A	0.9563
941.1	10.63	83.18	A	0.9563
936	10.68	31.18	A	0.9563
927.8	10.78	2.631	A	0.9563
926.6	10.79	2.95	A	0.9563
923.4	10.83	63.01	A	0.9563
922	10.85	3.7	A	0.9563
914.2	10.94	0.1091	A	0.9563
911.1	10.98	0.1478	A	0.9563
867.9	11.52	26.23	A	0.9563
865.1	11.56	3.827	A	0.9563
861.5	11.61	3.966	A	0.9563
855.2	11.69	7.406	A	0.9563
852.7	11.73	1.851	A	0.9563
851.2	11.75	1.025	A	0.9563
849.3	11.77	4.188	A	0.9563
847.8	11.8	15.19	A	0.9563
843.7	11.85	8.469	A	0.9563
839	11.92	5.364	A	0.9563
837.7	11.94	0.9101	A	0.9563
836.2	11.96	2.124	A	0.9563
830.4	12.04	15.33	A	0.9563
817.6	12.23	14.12	A	0.9563
811.9	12.32	4.146	A	0.9563
804.6	12.43	4.247	A	0.9563
803.4	12.45	8.63	A	0.9563
785.3	12.73	32.51	A	0.9563
779.7	12.83	12.93	A	0.9563
771.9	12.96	45.89	A	0.9563
766.7	13.04	184.7	A	0.9563
763.9	13.09	0.1388	A	0.9563
762	13.12	0.033	A	0.9563
753	13.28	7.456	A	0.9563
750	13.33	27.86	A	0.9563
748.6	13.36	8.885	A	0.9563
747.8	13.37	112.4	A	0.9563
745.4	13.42	87.31	A	0.9563
732.2	13.66	5.649	A	0.9563
730	13.7	3.579	A	0.9563
728.7	13.72	7.841	A	0.9563
720.7	13.88	60.34	A	0.9563
712.7	14.03	16.79	A	0.9563
708.1	14.12	83.42	A	0.9563
707.6	14.13	18.47	A	0.9563
705.2	14.18	0.8173	A	0.9563
697.5	14.34	4.322	A	0.9563
694	14.41	3.978	A	0.9563
691.8	14.45	5.876	A	0.9563
685.4	14.59	18	A	0.9563
679.1	14.73	15.83	A	0.9563
677.1	14.77	1.837	A	0.9563
668.4	14.96	0.3652	A	0.9563
666.3	15.01	13.59	A	0.9563
656.8	15.23	30.48	A	0.9563
652.1	15.34	37.74	A	0.9563
649.6	15.39	11.77	A	0.9563
632.9	15.8	49.85	A	0.9563
632.5	15.81	103.5	A	0.9563
628	15.92	3.874	A	0.9563
627.1	15.95	4.781	A	0.9563
625.3	15.99	45.99	A	0.9563
619.1	16.15	4.339	A	0.9563
610.5	16.38	0.6914	A	0.9563
601	16.64	0.7133	A	0.9563
596.8	16.76	6.168	A	0.9563
558.3	17.91	0.1067	A	0.9563
556.1	17.98	0.09	A	0.9563
554.1	18.05	3.249	A	0.9563
552	18.12	80.42	A	0.9563
550.3	18.17	0.6228	A	0.9563
539.3	18.54	5.198	A	0.9563
538.8	18.56	0.6544	A	0.9563
531.1	18.83	2.789	A	0.9563
527.3	18.97	0.9151	A	0.9563
516.2	19.37	1.064	A	0.9563
495.3	20.19	2.666	A	0.9563
493.3	20.27	0.3317	A	0.9563
490.2	20.4	3.635	A	0.9563
465	21.51	1.463	A	0.9563
449.7	22.24	3.035	A	0.9563
446.6	22.39	0.0558	A	0.9563
437.2	22.87	0.3399	A	0.9563
435.6	22.95	21.64	A	0.9563
434	23.04	0.4575	A	0.9563
429.6	23.28	5.279	A	0.9563
427	23.42	0.9753	A	0.9563
412.3	24.25	176.5	A	0.9563
407.8	24.52	14.19	A	0.9563
406.8	24.58	7.711	A	0.9563
403.8	24.76	7.327	A	0.9563
400.6	24.96	55.82	A	0.9563
399.4	25.04	7.142	A	0.9563
398.2	25.11	0.2092	A	0.9563
396	25.25	14.85	A	0.9563
382.4	26.15	4.651	A	0.9563
360.3	27.75	0.4103	A	0.9563
336.2	29.74	0.9472	A	0.9563
329.1	30.39	2.074	A	0.9563
322.4	31.01	0.23	A	0.9563
290.9	34.38	30.15	A	0.9563
275	36.36	0.0926	A	0.9563
272.8	36.66	0.0307	A	0.9563
270.9	36.91	16.2	A	0.9563
251.7	39.73	12.51	A	0.9563
240.8	41.54	1.583	A	0.9563
224.7	44.51	3.378	A	0.9563
215.3	46.45	0.2496	A	0.9563
211.1	47.38	0.2811	A	0.9563
186.1	53.72	0.3091	A	0.9563
178	56.18	3.362	A	0.9563
172.1	58.09	2.52	A	0.9563
152.5	65.58	0.1384	A	0.9563
139.2	71.86	0.1826	A	0.9563
129.8	77.04	0.0129	A	0.9563
126.4	79.12	2.443	A	0.9563
123	81.28	0.3814	A	0.9563
121.3	82.43	0.1102	A	0.9563
107.2	93.28	0.2292	A	0.9563
87.7	114	0.1118	A	0.9563
75.44	132.5	0.0283	A	0.9563
70.73	141.4	0.3972	A	0.9563
69.34	144.2	0.4912	A	0.9563
68.06	146.9	0.0652	A	0.9563
59.84	167.1	0.292	A	0.9563
48.61	205.7	0.081	A	0.9563
36.93	270.8	0.0466	A	0.9563
36.06	277.3	0.0429	A	0.9563
34.39	290.8	0.0252	A	0.9563
12.95	771.9	0.0185	A	0.9563
9.355	1069	0.0661	A	0.9563
6.068	1648	0.0036	A	0.9563
4.62	2164	0.0012	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