NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	1.458	A	0.9597
3152	3.172	6.731	A	0.9597
3151	3.173	8.01	A	0.9597
3144	3.181	2.072	A	0.9597
3143	3.182	12.59	A	0.9597
3127	3.197	36.72	A	0.9597
3127	3.198	67.56	A	0.9597
3126	3.199	10.77	A	0.9597
3117	3.208	4.947	A	0.9597
3114	3.211	5.973	A	0.9597
3112	3.213	22.7	A	0.9597
3110	3.215	12.36	A	0.9597
3109	3.216	5.549	A	0.9597
3108	3.218	16.29	A	0.9597
3108	3.218	7.989	A	0.9597
3106	3.219	0.1136	A	0.9597
3105	3.22	9.111	A	0.9597
3101	3.224	2.23	A	0.9597
3101	3.225	16.5	A	0.9597
3101	3.225	20.8	A	0.9597
3095	3.231	3.362	A	0.9597
3095	3.231	4.421	A	0.9597
3094	3.232	3.99	A	0.9597
3092	3.234	2.166	A	0.9597
3092	3.234	6.878	A	0.9597
3089	3.237	0.7422	A	0.9597
3084	3.243	1.279	A	0.9597
3083	3.243	0.7828	A	0.9597
3083	3.243	1.26	A	0.9597
3083	3.244	0.8707	A	0.9597
3082	3.245	0.0671	A	0.9597
3082	3.245	0.8067	A	0.9597
1607	6.224	15.11	A	0.9691
1603	6.238	61.71	A	0.9691
1601	6.246	209.4	A	0.9691
1599	6.255	295.2	A	0.9691
1594	6.273	62.8	A	0.9691
1586	6.306	351.8	A	0.9691
1579	6.335	43.05	A	0.9691
1576	6.346	249	A	0.9691
1575	6.348	357.6	A	0.9691
1573	6.359	129.1	A	0.9691
1565	6.39	868.1	A	0.9691
1563	6.399	82.89	A	0.9691
1560	6.41	448.8	A	0.9691
1548	6.46	650.8	A	0.9691
1542	6.486	394.8	A	0.9691
1532	6.528	294.2	A	0.9691
1530	6.536	66.85	A	0.9691
1515	6.601	773.3	A	0.9691
1502	6.657	149.3	A	0.9691
1498	6.676	9.763	A	0.9691
1495	6.69	67.03	A	0.9691
1488	6.722	0.8401	A	0.9691
1487	6.725	10.38	A	0.9691
1485	6.735	24.8	A	0.9691
1462	6.838	241.4	A	0.9691
1453	6.882	831.3	A	0.9691
1451	6.893	55.85	A	0.9691
1450	6.897	372.8	A	0.9691
1446	6.917	3.809	A	0.9691
1443	6.93	83.41	A	0.9691
1441	6.939	109	A	0.9691
1434	6.972	87.06	A	0.9691
1432	6.982	214.7	A	0.9691
1431	6.986	9.306	A	0.9691
1411	7.089	135.2	A	0.9691
1406	7.114	11.8	A	0.9691
1403	7.126	47.57	A	0.9691
1384	7.226	1006	A	0.9691
1380	7.248	341	A	0.9691
1374	7.28	225.6	A	0.9691
1354	7.385	12.68	A	0.9691
1351	7.404	3.84	A	0.9691
1348	7.42	4.1	A	0.9691
1342	7.451	338.8	A	0.9691
1338	7.475	84.41	A	0.9691
1336	7.485	1.304	A	0.9691
1327	7.535	41.77	A	0.9691
1324	7.55	258.4	A	0.9691
1322	7.566	6.461	A	0.9691
1318	7.59	384.9	A	0.9691
1316	7.601	47.17	A	0.9691
1314	7.609	193.2	A	0.9691
1312	7.624	222.3	A	0.9691
1306	7.656	49.8	A	0.9691
1304	7.666	374.8	A	0.9691
1296	7.717	15.55	A	0.9691
1289	7.76	457.4	A	0.9691
1288	7.763	49.97	A	0.9691
1281	7.805	51.32	A	0.9691
1273	7.858	5.588	A	0.9691
1259	7.945	282.1	A	0.9691
1256	7.962	60.18	A	0.9691
1255	7.971	218.1	A	0.9691
1250	7.997	1397	A	0.9691
1238	8.077	89.93	A	0.9691
1234	8.104	314	A	0.9691
1231	8.125	74.75	A	0.9691
1212	8.251	107.3	A	0.9691
1206	8.292	914.7	A	0.9691
1205	8.301	123.3	A	0.9691
1198	8.346	5.686	A	0.9691
1192	8.388	37.88	A	0.9691
1189	8.413	296	A	0.9691
1184	8.448	99.49	A	0.9691
1175	8.508	93.13	A	0.9691
1169	8.556	66.46	A	0.9691
1168	8.56	277.1	A	0.9691
1151	8.688	195.5	A	0.9691
1134	8.82	102.1	A	0.9691
1132	8.835	51.85	A	0.9691
1124	8.898	134.8	A	0.9691
1120	8.931	78.76	A	0.9691
1115	8.967	498	A	0.9691
1106	9.041	194.3	A	0.9691
1102	9.074	39.61	A	0.9691
1096	9.123	492.5	A	0.9691
1091	9.163	447.3	A	0.9691
1082	9.24	23.63	A	0.9691
1075	9.302	25.88	A	0.9794
1074	9.308	251.9	A	0.9794
1069	9.358	24.82	A	0.9794
1060	9.43	112.2	A	0.9794
1055	9.48	108.8	A	0.9794
1053	9.498	0.3446	A	0.9794
1047	9.55	232	A	0.9794
1013	9.872	60.21	A	0.9794
996.2	10.04	41.29	A	0.9794
993.6	10.06	32.18	A	0.9794
991.5	10.09	146.1	A	0.9794
990.9	10.09	42.9	A	0.9794
989.5	10.11	1.122	A	0.9794
988.7	10.11	0.2358	A	0.9794
987.6	10.13	0.2425	A	0.9794
984.2	10.16	0.4334	A	0.9794
982.6	10.18	0.1088	A	0.9794
979.2	10.21	10.09	A	0.9794
967.8	10.33	1093	A	0.9794
966.5	10.35	2.565	A	0.9794
962.6	10.39	2.944	A	0.9794
946.1	10.57	1.435	A	0.9794
945	10.58	1.154	A	0.9794
942.9	10.61	0.6275	A	0.9794
936.1	10.68	0.0132	A	0.9794
933.9	10.71	0.2795	A	0.9794
916.8	10.91	452.7	A	0.9794
900.9	11.1	1.228	A	0.9794
894.9	11.17	0.8624	A	0.9794
869.7	11.5	21.64	A	0.9794
868.5	11.51	3.424	A	0.9794
864.1	11.57	3.266	A	0.9794
863.9	11.58	3.024	A	0.9794
862.1	11.6	12.57	A	0.9794
859.5	11.64	1.037	A	0.9794
859.2	11.64	0.8136	A	0.9794
856	11.68	11.29	A	0.9794
847.2	11.8	4.652	A	0.9794
843.5	11.86	4.484	A	0.9794
842	11.88	28.18	A	0.9794
839.7	11.91	14.34	A	0.9794
834.3	11.99	93.91	A	0.9794
820.8	12.18	4.827	A	0.9794
815.2	12.27	0.5564	A	0.9794
793.9	12.6	45.34	A	0.9794
781.1	12.8	23.73	A	0.9794
770.2	12.98	24.22	A	0.9794
767	13.04	46.84	A	0.9794
765.6	13.06	2.913	A	0.9794
764.2	13.09	1.309	A	0.9794
762	13.12	4.165	A	0.9794
761.3	13.14	24.83	A	0.9794
755.2	13.24	79.58	A	0.9794
752.2	13.29	28.92	A	0.9794
745.9	13.41	20.08	A	0.9794
741.8	13.48	11.58	A	0.9794
735.3	13.6	492.7	A	0.9794
727	13.76	4.276	A	0.9794
721.1	13.87	48.56	A	0.9794
709.5	14.09	26.59	A	0.9794
708.1	14.12	38.28	A	0.9794
706.1	14.16	3.279	A	0.9794
702.4	14.24	30.13	A	0.9794
700.3	14.28	50.89	A	0.9794
695.2	14.39	4.328	A	0.9794
692.6	14.44	53.02	A	0.9794
691.1	14.47	72.02	A	0.9794
686.7	14.56	133	A	0.9794
683.7	14.63	2.259	A	0.9794
675.1	14.81	10.85	A	0.9794
668.9	14.95	0.9138	A	0.9794
657.8	15.2	25.81	A	0.9794
653.6	15.3	18.89	A	0.9794
648.5	15.42	3.015	A	0.9794
634.2	15.77	302	A	0.9794
613.4	16.3	258.3	A	0.9794
610.6	16.38	27.97	A	0.9794
609.9	16.4	5.426	A	0.9794
608.3	16.44	17.77	A	0.9794
604.2	16.55	241.2	A	0.9794
597.2	16.74	11.86	A	0.9794
590.9	16.92	113.6	A	0.9794
585.9	17.07	196.8	A	0.9794
548	18.25	2.582	A	0.9794
546.8	18.29	2.003	A	0.9794
541	18.48	3.555	A	0.9794
538	18.59	6.238	A	0.9794
530.8	18.84	0.889	A	0.9794
527.4	18.96	0.37	A	0.9794
523.4	19.11	2.577	A	0.9794
521.5	19.18	13.57	A	0.9794
517.3	19.33	0.2326	A	0.9794
510.2	19.6	0.1409	A	0.9794
493.2	20.28	7.966	A	0.9794
490.9	20.37	5.048	A	0.9794
490.4	20.39	7.691	A	0.9794
464.1	21.55	3.348	A	0.9794
454.5	22	44.08	A	0.9794
442	22.62	3.538	A	0.9794
437.2	22.87	1.189	A	0.9794
434.7	23.01	13.43	A	0.9794
431	23.2	42.78	A	0.9794
422.5	23.67	2.953	A	0.9794
420	23.81	4.186	A	0.9794
416.9	23.98	2.81	A	0.9794
413.4	24.19	3.082	A	0.9794
409.6	24.41	16.34	A	0.9794
406.5	24.6	4.635	A	0.9794
402.6	24.84	3.797	A	0.9794
395.4	25.29	0.9373	A	0.9794
384.5	26.01	3.559	A	0.9794
383.3	26.09	102.7	A	0.9794
370.2	27.01	250.1	A	0.9794
363.5	27.51	4.648	A	0.9794
340.7	29.35	26.17	A	0.9794
326.2	30.66	11.8	A	0.9794
319.8	31.27	17	A	0.9794
292.8	34.15	0.4705	A	0.9794
271.2	36.87	3.388	A	0.9794
262	38.17	1.781	A	0.9794
259.3	38.57	0.0432	A	0.9794
247.9	40.33	88.75	A	0.9794
234.6	42.63	10.53	A	0.9794
221.3	45.19	0.8307	A	0.9794
213.9	46.75	54.93	A	0.9794
208.6	47.95	29.26	A	0.9794
188.2	53.13	21.18	A	0.9794
181.5	55.11	1.454	A	0.9794
166.1	60.2	48.82	A	0.9794
153.8	65	0.3485	A	0.9794
141.8	70.51	0.9701	A	0.9794
130.2	76.83	2.037	A	0.9794
126.9	78.83	2.209	A	0.9794
123.2	81.17	1.879	A	0.9794
121.5	82.34	23.54	A	0.9794
109.8	91.11	0.1879	A	0.9794
91.36	109.5	0.1212	A	0.9794
75.45	132.5	0.151	A	0.9794
71	140.8	1.595	A	0.9794
70.76	141.3	0.5413	A	0.9794
63.69	157	0.4476	A	0.9794
56.41	177.3	0.5983	A	0.9794
47.14	212.1	0.2081	A	0.9794
38.99	256.4	0.3987	A	0.9794
35.43	282.2	0.0083	A	0.9794
31.59	316.5	0.0865	A	0.9794
12.08	827.8	0.0577	A	0.9794
11.1	900.7	0.2199	A	0.9794
7.235	1382	0.0673	A	0.9794
5.345	1871	0.0108	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