NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.171	6.941	A	0.9597
3152	3.172	12.76	A	0.9597
3130	3.195	44.03	A	0.9597
3126	3.199	21.13	A	0.9597
3121	3.204	37.44	A	0.9597
3120	3.205	30.66	A	0.9597
3119	3.206	7.311	A	0.9597
3110	3.216	1.55	A	0.9597
3106	3.219	5.316	A	0.9597
3103	3.222	1.74	A	0.9597
3103	3.223	6.094	A	0.9597
3101	3.224	4.34	A	0.9597
3100	3.226	14.99	A	0.9597
3099	3.226	6.586	A	0.9597
3098	3.228	19.33	A	0.9597
3097	3.229	0.4353	A	0.9597
3087	3.24	11.58	A	0.9597
3086	3.24	23.09	A	0.9597
3085	3.242	18.44	A	0.9597
3080	3.246	7.524	A	0.9597
3078	3.249	7.733	A	0.9597
3075	3.252	0.868	A	0.9597
3074	3.253	0.6123	A	0.9597
3073	3.255	0.3082	A	0.9597
1613	6.2	0.5989	A	0.9691
1612	6.205	13.3	A	0.9691
1611	6.208	7.206	A	0.9691
1603	6.237	21.04	A	0.9691
1599	6.256	487.5	A	0.9691
1588	6.298	161.3	A	0.9691
1585	6.308	41.47	A	0.9691
1581	6.324	43.86	A	0.9691
1575	6.348	24.91	A	0.9691
1573	6.359	138.6	A	0.9691
1569	6.373	66.52	A	0.9691
1568	6.379	829.2	A	0.9691
1545	6.474	3.123	A	0.9691
1540	6.492	14.2	A	0.9691
1537	6.507	29.78	A	0.9691
1522	6.569	22.91	A	0.9691
1521	6.574	40.19	A	0.9691
1506	6.641	147.4	A	0.9691
1500	6.665	41.47	A	0.9691
1496	6.686	17.42	A	0.9691
1487	6.724	27.5	A	0.9691
1481	6.751	5.263	A	0.9691
1478	6.765	51.91	A	0.9691
1470	6.803	53.1	A	0.9691
1465	6.828	0.9601	A	0.9691
1456	6.867	72.12	A	0.9691
1450	6.896	8.419	A	0.9691
1446	6.917	15.67	A	0.9691
1437	6.96	4.164	A	0.9691
1434	6.974	11.59	A	0.9691
1416	7.064	39.01	A	0.9691
1404	7.125	1.785	A	0.9691
1398	7.152	18.67	A	0.9691
1388	7.207	1.202	A	0.9691
1381	7.239	40.12	A	0.9691
1376	7.268	50.44	A	0.9691
1375	7.273	92.31	A	0.9691
1365	7.325	8.773	A	0.9691
1361	7.347	42.43	A	0.9691
1356	7.377	93.89	A	0.9691
1344	7.44	97.55	A	0.9691
1341	7.459	130.2	A	0.9691
1339	7.471	85.58	A	0.9691
1337	7.479	100.9	A	0.9691
1333	7.504	46.07	A	0.9691
1328	7.53	81.01	A	0.9691
1321	7.569	129	A	0.9691
1318	7.587	15.02	A	0.9691
1308	7.647	115.2	A	0.9691
1303	7.676	30.62	A	0.9691
1300	7.692	7.538	A	0.9691
1283	7.793	174.1	A	0.9691
1276	7.836	43.5	A	0.9691
1267	7.893	220.9	A	0.9691
1262	7.923	30.05	A	0.9691
1256	7.964	24.49	A	0.9691
1252	7.99	3.095	A	0.9691
1247	8.021	779.9	A	0.9691
1241	8.061	308.3	A	0.9691
1238	8.077	172.2	A	0.9691
1234	8.101	13.38	A	0.9691
1220	8.199	129.8	A	0.9691
1206	8.289	6.075	A	0.9691
1199	8.338	4.266	A	0.9691
1192	8.39	29.49	A	0.9691
1182	8.46	40.91	A	0.9691
1177	8.497	3.632	A	0.9691
1175	8.51	0.4819	A	0.9691
1168	8.562	24.63	A	0.9691
1153	8.675	2.718	A	0.9691
1144	8.744	29.31	A	0.9691
1135	8.811	1.844	A	0.9691
1126	8.877	49.88	A	0.9691
1119	8.936	4.132	A	0.9691
1107	9.031	44.1	A	0.9691
1088	9.191	3.019	A	0.9691
1084	9.227	4.508	A	0.9691
1080	9.256	10.21	A	0.9794
1076	9.295	3.04	A	0.9794
1068	9.359	9.323	A	0.9794
1066	9.384	18.32	A	0.9794
1055	9.478	4.896	A	0.9794
1048	9.546	2.146	A	0.9794
1036	9.652	17.96	A	0.9794
1001	9.986	2.663	A	0.9794
1000	9.999	2.603	A	0.9794
988.2	10.12	0.4595	A	0.9794
978.5	10.22	0.0358	A	0.9794
977.8	10.23	0.0201	A	0.9794
975.6	10.25	0.0291	A	0.9794
959	10.43	0.1932	A	0.9794
957.7	10.44	0.0282	A	0.9794
945.6	10.58	0.3011	A	0.9794
937.3	10.67	2.804	A	0.9794
936.2	10.68	0.0318	A	0.9794
928.8	10.77	0.5529	A	0.9794
924.6	10.81	0.1692	A	0.9794
911	10.98	0.0626	A	0.9794
907.4	11.02	4.09	A	0.9794
892.5	11.2	37.62	A	0.9794
891.8	11.21	1.045	A	0.9794
885.2	11.3	0.0458	A	0.9794
862.8	11.59	10.37	A	0.9794
857.3	11.66	1.541	A	0.9794
853	11.72	0.0672	A	0.9794
850	11.76	0.2475	A	0.9794
837	11.95	9.092	A	0.9794
833.2	12	7.436	A	0.9794
819.1	12.21	23.65	A	0.9794
812.9	12.3	14.05	A	0.9794
806.4	12.4	34.98	A	0.9794
804	12.44	0.2948	A	0.9794
803.4	12.45	5.361	A	0.9794
799	12.52	14.42	A	0.9794
794.6	12.58	18.02	A	0.9794
773.5	12.93	15.27	A	0.9794
766.4	13.05	3.549	A	0.9794
759.7	13.16	16.77	A	0.9794
757.4	13.2	28.54	A	0.9794
755.6	13.23	106.5	A	0.9794
752.8	13.28	3.963	A	0.9794
748	13.37	9.685	A	0.9794
743.3	13.45	14.52	A	0.9794
736	13.59	0.144	A	0.9794
725.6	13.78	0.4982	A	0.9794
723.8	13.82	1.479	A	0.9794
716.2	13.96	5.328	A	0.9794
708.7	14.11	3.077	A	0.9794
702.6	14.23	0.0656	A	0.9794
693.3	14.42	12.95	A	0.9794
687.1	14.55	0.5525	A	0.9794
685.1	14.6	9.665	A	0.9794
683.6	14.63	2.193	A	0.9794
662.5	15.09	0.9095	A	0.9794
661	15.13	0.2323	A	0.9794
654	15.29	19.18	A	0.9794
651.3	15.35	9.232	A	0.9794
640	15.62	57.83	A	0.9794
627.1	15.95	0.4252	A	0.9794
622.9	16.05	2.377	A	0.9794
621.2	16.1	0.4071	A	0.9794
617.5	16.19	0.8781	A	0.9794
615.9	16.24	4.98	A	0.9794
607.1	16.47	0.2408	A	0.9794
605	16.53	0.5365	A	0.9794
591	16.92	0.9641	A	0.9794
585.1	17.09	1.734	A	0.9794
579.6	17.25	0.4268	A	0.9794
578.6	17.28	6.348	A	0.9794
563.8	17.74	0.7242	A	0.9794
560	17.86	2.382	A	0.9794
549.2	18.21	5.886	A	0.9794
546.1	18.31	0.1394	A	0.9794
543	18.42	0.2265	A	0.9794
530.6	18.85	0.9509	A	0.9794
527.1	18.97	0.186	A	0.9794
517.9	19.31	2.309	A	0.9794
501.4	19.94	0.5903	A	0.9794
500	20	0.3766	A	0.9794
484.3	20.65	0.1619	A	0.9794
469.9	21.28	2.508	A	0.9794
467.8	21.38	0.3255	A	0.9794
465	21.5	2.188	A	0.9794
454.4	22.01	0.4646	A	0.9794
447.3	22.36	0.2756	A	0.9794
440.7	22.69	2.718	A	0.9794
435.7	22.95	4.358	A	0.9794
432	23.15	0.5368	A	0.9794
420.1	23.81	0.3437	A	0.9794
398.9	25.07	10.46	A	0.9794
389.1	25.7	12.22	A	0.9794
385.3	25.96	3.023	A	0.9794
368.4	27.15	0.0211	A	0.9794
349.1	28.65	0.4604	A	0.9794
347	28.82	0.356	A	0.9794
325.6	30.71	0.3054	A	0.9794
324.1	30.85	0.2865	A	0.9794
316.9	31.56	0.086	A	0.9794
297.5	33.61	0.1215	A	0.9794
290.9	34.37	0.0438	A	0.9794
288.9	34.62	2.452	A	0.9794
268.5	37.25	0.2469	A	0.9794
265.1	37.72	0.1166	A	0.9794
248.3	40.27	8.621	A	0.9794
234.8	42.59	1.361	A	0.9794
212.7	47.01	4.571	A	0.9794
193.5	51.68	0.2169	A	0.9794
190.7	52.45	0.8423	A	0.9794
174.5	57.32	0.0243	A	0.9794
150.6	66.39	0.4902	A	0.9794
143.5	69.69	0.3053	A	0.9794
135.4	73.85	0.6612	A	0.9794
124.3	80.45	0.2854	A	0.9794
121.4	82.35	1.024	A	0.9794
105.4	94.88	0.7026	A	0.9794
86.33	115.8	0.8713	A	0.9794
70.13	142.6	0.3252	A	0.9794
68.56	145.9	0.1252	A	0.9794
63.98	156.3	0.1889	A	0.9794
46.64	214.4	0.7203	A	0.9794
39.33	254.3	0.0117	A	0.9794
17.01	588	0.0774	A	0.9794
11.94	837.7	0.0136	A	0.9794
8.532	1172	0.0022	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