NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	21.78	A	0.9597
3100	3.226	85.26	A	0.9597
3097	3.229	129.7	A	0.9597
3096	3.23	64.04	A	0.9597
3092	3.234	16.85	A	0.9597
3089	3.237	18.79	A	0.9597
3086	3.241	2.804	A	0.9597
3081	3.246	37.25	A	0.9597
3078	3.249	10.2	A	0.9597
3076	3.251	4.503	A	0.9597
3075	3.253	3.679	A	0.9597
3064	3.264	3.618	A	0.9597
3061	3.267	3.837	A	0.9597
3054	3.274	57.67	A	0.9597
3053	3.276	57.44	A	0.9597
3052	3.276	94.61	A	0.9597
3036	3.294	24.33	A	0.9597
3036	3.294	13.61	A	0.9597
3036	3.294	33.45	A	0.9597
3031	3.299	97.83	A	0.9597
1604	6.233	2.527	A	0.9691
1602	6.242	11.98	A	0.9691
1598	6.258	35.12	A	0.9691
1594	6.275	0.1002	A	0.9691
1575	6.35	63.43	A	0.9691
1569	6.375	276.5	A	0.9691
1564	6.393	12.89	A	0.9691
1563	6.396	38.12	A	0.9691
1546	6.47	436.8	A	0.9691
1534	6.519	289.7	A	0.9691
1529	6.542	40.28	A	0.9691
1524	6.56	12.31	A	0.9691
1512	6.613	40.72	A	0.9691
1499	6.67	27.75	A	0.9691
1488	6.72	26.46	A	0.9691
1482	6.75	29.9	A	0.9691
1469	6.809	28.29	A	0.9691
1464	6.831	23.99	A	0.9691
1461	6.846	37.72	A	0.9691
1451	6.892	287.5	A	0.9691
1437	6.957	1.528	A	0.9691
1436	6.964	127	A	0.9691
1427	7.006	55	A	0.9691
1412	7.082	19.24	A	0.9691
1399	7.148	17.92	A	0.9691
1377	7.26	21.39	A	0.9691
1370	7.298	31.43	A	0.9691
1364	7.334	7.522	A	0.9691
1360	7.355	56.85	A	0.9691
1355	7.379	20.85	A	0.9691
1344	7.441	214.5	A	0.9691
1334	7.498	38.85	A	0.9691
1327	7.538	75.61	A	0.9691
1325	7.548	66.76	A	0.9691
1319	7.583	212.6	A	0.9691
1312	7.625	136.6	A	0.9691
1308	7.644	33.59	A	0.9691
1302	7.682	138.9	A	0.9691
1283	7.796	609.3	A	0.9691
1271	7.868	133.8	A	0.9691
1264	7.908	132.8	A	0.9691
1256	7.963	67.24	A	0.9691
1250	8.001	71.68	A	0.9691
1242	8.051	7.047	A	0.9691
1239	8.07	270.9	A	0.9691
1221	8.193	263.9	A	0.9691
1218	8.211	29.91	A	0.9691
1209	8.27	104.7	A	0.9691
1185	8.442	44.25	A	0.9691
1174	8.515	233.1	A	0.9691
1164	8.59	86.03	A	0.9691
1162	8.605	81.56	A	0.9691
1158	8.638	19.94	A	0.9691
1153	8.675	67.52	A	0.9691
1147	8.72	309.1	A	0.9691
1124	8.896	98.83	A	0.9691
1119	8.937	55.45	A	0.9691
1110	9.006	11.19	A	0.9691
1106	9.045	56.36	A	0.9691
1081	9.248	12.45	A	0.9794
1077	9.285	37.66	A	0.9691
1063	9.405	30.62	A	0.9794
1056	9.47	41.11	A	0.9794
1048	9.542	225.4	A	0.9794
1048	9.546	58.5	A	0.9794
1036	9.648	22.45	A	0.9794
992.2	10.08	10.8	A	0.9794
991.3	10.09	68.67	A	0.9794
985.5	10.15	23.4	A	0.9794
925.5	10.8	0.0042	A	0.9794
923.5	10.83	0.0028	A	0.9794
921.3	10.85	0.0114	A	0.9794
906.9	11.03	0.1727	A	0.9794
898.1	11.13	8.492	A	0.9794
895.3	11.17	0.0684	A	0.9794
888.4	11.26	3.094	A	0.9794
882.8	11.33	0.0484	A	0.9794
879.3	11.37	65.75	A	0.9794
874.8	11.43	2.55	A	0.9794
865.8	11.55	0.8154	A	0.9794
854.6	11.7	1.621	A	0.9794
827.7	12.08	0.4299	A	0.9794
823.8	12.14	0.0378	A	0.9794
822.5	12.16	0.0547	A	0.9794
817.3	12.24	26.23	A	0.9794
797.1	12.55	5.083	A	0.9794
787.4	12.7	0.028	A	0.9794
777.4	12.86	1.054	A	0.9794
774.3	12.91	19.11	A	0.9794
769.3	13	0.3219	A	0.9794
761.8	13.13	0.7876	A	0.9794
755.3	13.24	5.386	A	0.9794
751.8	13.3	48.32	A	0.9794
739.9	13.52	10.41	A	0.9794
739.5	13.52	79.13	A	0.9794
738.2	13.55	46.63	A	0.9794
736.8	13.57	12.87	A	0.9794
727.9	13.74	13.1	A	0.9794
721.8	13.85	3.6	A	0.9794
716.4	13.96	0.0926	A	0.9794
710.5	14.07	12.47	A	0.9794
703.5	14.22	0.0507	A	0.9794
694.7	14.39	1.657	A	0.9794
689.2	14.51	1.438	A	0.9794
681	14.68	0.0623	A	0.9794
670.2	14.92	1.498	A	0.9794
665.1	15.04	34.95	A	0.9794
653.2	15.31	1.652	A	0.9794
631.3	15.84	0.1006	A	0.9794
630.2	15.87	2.811	A	0.9794
623.7	16.03	3.301	A	0.9794
609.7	16.4	0.1164	A	0.9794
609.1	16.42	11.92	A	0.9794
605	16.53	17.71	A	0.9794
595.3	16.8	0.1076	A	0.9794
591	16.92	0.2377	A	0.9794
579.6	17.25	0.0193	A	0.9794
568.5	17.59	3.865	A	0.9794
552.1	18.11	0.1742	A	0.9794
549.9	18.18	0.0105	A	0.9794
544.6	18.36	21.82	A	0.9794
533.1	18.76	0.0859	A	0.9794
519.1	19.27	5.427	A	0.9794
503.9	19.85	0.0162	A	0.9794
503.1	19.88	1.261	A	0.9794
486.8	20.54	2.167	A	0.9794
475.8	21.02	0.3433	A	0.9794
467.7	21.38	0.5498	A	0.9794
466.4	21.44	3.817	A	0.9794
454.1	22.02	0.0953	A	0.9794
451.7	22.14	2.915	A	0.9794
446.7	22.39	5.334	A	0.9794
430.7	23.22	0.2523	A	0.9794
417.8	23.93	21.13	A	0.9794
370	27.03	0.4927	A	0.9794
369.1	27.09	1.828	A	0.9794
338.5	29.55	1.161	A	0.9794
333	30.03	5.173	A	0.9794
313.2	31.92	0.0133	A	0.9794
296.3	33.75	0.1803	A	0.9794
295.1	33.89	4.269	A	0.9794
292.5	34.19	0.0796	A	0.9794
290.8	34.38	2.738	A	0.9794
272.1	36.75	3.146	A	0.9794
262.8	38.06	0.2163	A	0.9794
231.8	43.15	0.698	A	0.9794
228.8	43.71	0.2878	A	0.9794
176.3	56.71	1.153	A	0.9794
162.4	61.56	0.0231	A	0.9794
147	68.02	0.2988	A	0.9794
144.6	69.13	2.159	A	0.9794
129.3	77.32	0.2522	A	0.9794
98.25	101.8	0.1937	A	0.9794
73.06	136.9	0.1233	A	0.9794
70.38	142.1	0.1055	A	0.9794
63.03	158.6	0.0085	A	0.9794
48.2	207.5	0.0512	A	0.9794
23.59	423.9	0.0065	A	0.9794
18.05	554.1	0.0308	A	0.9794
2.67	3746	0.0005	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