NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	22.4	A	0.9595
3138	3.187	25.39	A	0.9595
3128	3.197	25.12	A	0.9595
3118	3.207	3.215	A	0.9595
3102	3.223	173.5	A	0.9595
3100	3.225	137.3	A	0.9595
3099	3.227	90.9	A	0.9595
3095	3.231	28.85	A	0.9595
3094	3.232	39.22	A	0.9595
3092	3.234	10.67	A	0.9595
3090	3.236	1.646	A	0.9595
3088	3.238	5.221	A	0.9595
3085	3.241	55.86	A	0.9595
3082	3.245	5.366	A	0.9595
3081	3.246	8.91	A	0.9595
3080	3.246	5.702	A	0.9595
3067	3.26	5.616	A	0.9595
3065	3.263	40.8	A	0.9595
3064	3.264	52.58	A	0.9595
3061	3.267	64.12	A	0.9595
3059	3.269	53.77	A	0.9595
3058	3.27	83.11	A	0.9595
3057	3.272	78.77	A	0.9595
3046	3.283	0.8726	A	0.9595
3045	3.284	10.27	A	0.9595
3041	3.289	25.28	A	0.9595
3040	3.29	22.38	A	0.9595
3038	3.291	25.57	A	0.9595
1588	6.299	6.371	A	0.9523
1585	6.311	0.6122	A	0.9523
1583	6.319	0.0751	A	0.9523
1580	6.33	7.38	A	0.9523
1577	6.339	33.73	A	0.9523
1572	6.363	144.3	A	0.9523
1563	6.397	332.5	A	0.9523
1549	6.455	33.09	A	0.9523
1548	6.458	31.6	A	0.9523
1546	6.47	39.34	A	0.9523
1543	6.48	185.6	A	0.9523
1538	6.504	426.3	A	0.9523
1532	6.527	473.8	A	0.9523
1524	6.56	867.5	A	0.9523
1519	6.583	354.7	A	0.9523
1518	6.586	13.94	A	0.9523
1505	6.645	412.5	A	0.9523
1499	6.67	36.43	A	0.9523
1494	6.692	22.77	A	0.9523
1489	6.714	14.53	A	0.9523
1479	6.761	37.42	A	0.9523
1474	6.786	5.594	A	0.9523
1466	6.82	85.83	A	0.9523
1459	6.855	3.526	A	0.9523
1456	6.869	49.67	A	0.9523
1450	6.894	6.738	A	0.9523
1447	6.911	264.4	A	0.9523
1441	6.938	58.29	A	0.9523
1439	6.948	40.23	A	0.9523
1429	6.995	170.5	A	0.9523
1426	7.014	4.005	A	0.9523
1424	7.024	86.33	A	0.9523
1414	7.074	29.53	A	0.9523
1409	7.098	257.9	A	0.9523
1400	7.144	38.15	A	0.9523
1391	7.188	17.9	A	0.9523
1380	7.244	0.4502	A	0.9523
1371	7.291	11.93	A	0.9523
1358	7.366	2.464	A	0.9523
1356	7.374	291.1	A	0.9523
1346	7.427	179.8	A	0.9523
1343	7.444	19.36	A	0.9523
1341	7.455	37.12	A	0.9523
1332	7.509	46.54	A	0.9523
1327	7.535	8.317	A	0.9523
1323	7.56	115	A	0.9523
1322	7.563	24.48	A	0.9523
1317	7.592	294.5	A	0.9523
1315	7.606	126.1	A	0.9523
1310	7.636	110.7	A	0.9523
1306	7.656	0.1471	A	0.9523
1302	7.68	5.193	A	0.9523
1300	7.695	31.83	A	0.9523
1293	7.735	477.3	A	0.9523
1288	7.762	1043	A	0.9523
1281	7.808	110.9	A	0.9523
1280	7.814	594.4	A	0.9523
1273	7.858	5.66	A	0.9523
1263	7.918	466.4	A	0.9523
1258	7.951	8.301	A	0.9523
1253	7.98	92.05	A	0.9523
1245	8.03	58.92	A	0.9523
1242	8.052	126.1	A	0.9523
1236	8.093	62.19	A	0.9523
1232	8.12	39.59	A	0.9523
1230	8.132	75.22	A	0.9523
1216	8.226	1825	A	0.9523
1211	8.256	171.5	A	0.9523
1205	8.3	4.929	A	0.9523
1201	8.327	299.8	A	0.9523
1186	8.434	483.4	A	0.9523
1181	8.47	50.55	A	0.9523
1177	8.498	271.5	A	0.9523
1176	8.505	34.85	A	0.9523
1173	8.528	22.09	A	0.9523
1170	8.544	305.4	A	0.9523
1159	8.625	404.6	A	0.9523
1147	8.72	456.2	A	0.9523
1139	8.777	22.46	A	0.9523
1125	8.885	15.74	A	0.9523
1121	8.922	72.83	A	0.9523
1118	8.946	8.664	A	0.9523
1099	9.1	3.584	A	0.9523
1093	9.151	120.5	A	0.9523
1078	9.281	6.57	A	0.9523
1066	9.384	14.93	A	0.9523
1059	9.444	52.42	A	0.9563
1052	9.502	7.015	A	0.9563
1051	9.514	122.9	A	0.9563
1049	9.537	67.87	A	0.9563
1046	9.561	43.71	A	0.9563
1040	9.619	47.66	A	0.9563
1036	9.655	8.441	A	0.9563
1021	9.796	72.7	A	0.9563
1007	9.935	5.957	A	0.9563
995.7	10.04	164.9	A	0.9563
990.1	10.1	20.63	A	0.9563
986.7	10.13	19.57	A	0.9563
967.8	10.33	0.0271	A	0.9563
962.9	10.39	0.0329	A	0.9563
959.7	10.42	0.0008	A	0.9563
958.5	10.43	0.003	A	0.9563
955.9	10.46	0.0002	A	0.9563
928.6	10.77	2.812	A	0.9563
927.2	10.78	0.0648	A	0.9563
926.9	10.79	3.718	A	0.9563
921.5	10.85	2.511	A	0.9563
919.8	10.87	1.242	A	0.9563
915.2	10.93	0.0438	A	0.9563
907.6	11.02	39.9	A	0.9563
907.2	11.02	1.245	A	0.9563
905.8	11.04	0.2426	A	0.9563
899.9	11.11	5.887	A	0.9563
860.2	11.62	55.41	A	0.9563
857.7	11.66	3.052	A	0.9563
851.5	11.74	1.998	A	0.9563
847.5	11.8	6.691	A	0.9563
843.6	11.85	0.0094	A	0.9563
840	11.91	0.0101	A	0.9563
838.1	11.93	0.0957	A	0.9563
831	12.03	18.82	A	0.9563
823.4	12.14	25.46	A	0.9563
817	12.24	7.106	A	0.9563
812.5	12.31	3.911	A	0.9563
809.3	12.36	3.405	A	0.9563
794.9	12.58	1.29	A	0.9563
789.8	12.66	9.81	A	0.9563
781.3	12.8	3.742	A	0.9563
780.1	12.82	6.488	A	0.9563
778.9	12.84	30.44	A	0.9563
773.2	12.93	0.5369	A	0.9563
769.4	13	0.4053	A	0.9563
763.7	13.09	7.208	A	0.9563
762.2	13.12	0.0329	A	0.9563
751	13.32	2.425	A	0.9563
749.9	13.34	22.9	A	0.9563
747.4	13.38	62.29	A	0.9563
746.9	13.39	124.8	A	0.9563
745.4	13.42	27.92	A	0.9563
733.3	13.64	4.831	A	0.9563
728.4	13.73	0.036	A	0.9563
723.8	13.82	26.47	A	0.9563
720.6	13.88	0.6394	A	0.9563
717.2	13.94	1.36	A	0.9563
711.6	14.05	17.54	A	0.9563
707.7	14.13	11.86	A	0.9563
702.8	14.23	1.81	A	0.9563
693.6	14.42	4.33	A	0.9563
691.6	14.46	0.1953	A	0.9563
677	14.77	0.1761	A	0.9563
676	14.79	8.294	A	0.9563
674.3	14.83	25.6	A	0.9563
662.8	15.09	1.118	A	0.9563
661	15.13	1.117	A	0.9563
649	15.41	0.1856	A	0.9563
645.2	15.5	2.886	A	0.9563
638.3	15.67	1.697	A	0.9563
635.1	15.74	7.25	A	0.9563
627.4	15.94	25.11	A	0.9563
621	16.1	1.934	A	0.9563
619.8	16.13	10.87	A	0.9563
611.4	16.36	0.4311	A	0.9563
609.8	16.4	12.39	A	0.9563
593.9	16.84	0.0177	A	0.9563
590.9	16.92	0.312	A	0.9563
586.5	17.05	6.388	A	0.9563
574.9	17.39	0.0067	A	0.9563
569.4	17.56	7.723	A	0.9563
564.5	17.72	0.0348	A	0.9563
556.1	17.98	0.0479	A	0.9563
550.4	18.17	49.2	A	0.9563
546.2	18.31	1.356	A	0.9563
535.2	18.68	1.483	A	0.9563
521.6	19.17	24.97	A	0.9563
519.5	19.25	8.557	A	0.9563
515.5	19.4	0.0125	A	0.9563
501.2	19.95	2.791	A	0.9563
498.1	20.08	0.0309	A	0.9563
493.1	20.28	5.224	A	0.9563
487.5	20.51	0.7876	A	0.9563
467.3	21.4	1.185	A	0.9563
458.9	21.79	0.1216	A	0.9563
458.6	21.81	1.031	A	0.9563
452.8	22.08	1.174	A	0.9563
445.8	22.43	3.089	A	0.9563
445.3	22.45	2.536	A	0.9563
440.2	22.72	7.08	A	0.9563
428.6	23.33	0.8966	A	0.9563
415.2	24.09	0.7558	A	0.9563
408.7	24.47	0.1205	A	0.9563
401.7	24.9	2.139	A	0.9563
389.3	25.68	7.303	A	0.9563
383.9	26.05	0.3539	A	0.9563
373.1	26.8	0.2627	A	0.9563
352.3	28.39	0.4725	A	0.9563
348.3	28.71	6.666	A	0.9563
323.3	30.93	1.064	A	0.9563
308.5	32.42	0.0622	A	0.9563
303	33	17.5	A	0.9563
296.2	33.76	0.3136	A	0.9563
290.9	34.38	0.0104	A	0.9563
285.6	35.01	5.588	A	0.9563
285.5	35.03	0.1315	A	0.9563
273.8	36.52	2.139	A	0.9563
272	36.77	0.0857	A	0.9563
246.8	40.51	0.6742	A	0.9563
235.3	42.51	1.317	A	0.9563
212.3	47.09	0.1464	A	0.9563
190.1	52.61	0.1702	A	0.9563
184.9	54.07	0.3293	A	0.9563
162.3	61.63	0.2806	A	0.9563
153.6	65.09	2.115	A	0.9563
150.4	66.49	0.6002	A	0.9563
143	69.92	0.0977	A	0.9563
137.2	72.88	0.3312	A	0.9563
136	73.52	3.391	A	0.9563
121.9	82.06	0.0052	A	0.9563
91.59	109.2	0.0698	A	0.9563
82.16	121.7	0.4393	A	0.9563
72.98	137	0.0072	A	0.9563
70.61	141.6	0.0517	A	0.9563
68.78	145.4	0.0188	A	0.9563
57.86	172.8	0.2442	A	0.9563
56.28	177.7	0.0371	A	0.9563
46.26	216.2	0.2933	A	0.9563
38.25	261.4	0.0073	A	0.9563
24.18	413.6	0.0325	A	0.9563
16.85	593.6	0.0194	A	0.9563
7.203	1388	0.0074	A	0.9563
1.487	6724	0.0022	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