NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.207	43.91	A	0.9597
3117	3.208	54.33	A	0.9597
3117	3.208	86.21	B	0.9597
3114	3.211	21.16	A	0.9597
3111	3.214	8.219	B	0.9597
3108	3.217	0.6615	A	0.9597
3108	3.217	12.47	B	0.9597
3106	3.22	16.6	A	0.9597
3096	3.23	10.52	B	0.9597
3095	3.231	0.0865	B	0.9597
3095	3.232	0.0983	A	0.9597
3092	3.234	5.353	B	0.9597
3088	3.238	4.219	A	0.9597
3085	3.241	0.1034	B	0.9597
3085	3.242	2.695	A	0.9597
3083	3.244	1.574	B	0.9597
3073	3.254	19.67	A	0.9597
3073	3.255	70.71	B	0.9597
3065	3.263	40.48	A	0.9597
3063	3.265	10.14	B	0.9597
3059	3.269	3.27	A	0.9597
3059	3.269	0.8325	B	0.9597
1616	6.186	0.0035	B	0.9691
1616	6.187	0.1826	A	0.9691
1614	6.195	0.0921	B	0.9691
1610	6.21	4.208	A	0.9691
1606	6.227	0.0306	B	0.9691
1605	6.23	3.904	B	0.9691
1600	6.252	7.159	A	0.9691
1595	6.269	9.485	A	0.9691
1593	6.278	1.589	B	0.9691
1589	6.292	0.3398	A	0.9691
1588	6.297	1.655	B	0.9691
1573	6.357	0.0736	B	0.9691
1560	6.409	0.3319	A	0.9691
1553	6.439	0.2374	B	0.9691
1553	6.441	0.0586	A	0.9691
1548	6.461	0.4494	A	0.9691
1537	6.507	0.8813	A	0.9691
1527	6.548	0.327	B	0.9691
1500	6.667	8.115	B	0.9691
1499	6.673	1.716	A	0.9691
1486	6.731	6.917	A	0.9691
1483	6.741	7.628	B	0.9691
1476	6.776	27.1	B	0.9691
1470	6.802	7.577	B	0.9691
1466	6.824	7.442	A	0.9691
1451	6.89	7.164	A	0.9691
1445	6.918	10.23	B	0.9691
1438	6.954	3.983	A	0.9691
1427	7.007	0.5256	B	0.9691
1423	7.027	3.701	A	0.9691
1413	7.077	3.372	B	0.9691
1401	7.136	4.958	A	0.9691
1393	7.179	6.597	A	0.9691
1384	7.223	8.098	B	0.9691
1381	7.239	20.01	B	0.9691
1368	7.31	0.2624	A	0.9691
1365	7.326	0.1685	A	0.9691
1364	7.333	5.337	B	0.9691
1357	7.367	0.1297	A	0.9691
1347	7.426	0.5866	B	0.9691
1343	7.444	2.109	B	0.9691
1341	7.458	6.209	B	0.9691
1338	7.476	2.322	A	0.9691
1334	7.496	2.189	A	0.9691
1331	7.51	17.13	A	0.9691
1330	7.518	0.0405	B	0.9691
1327	7.538	4.837	A	0.9691
1312	7.621	0.8221	B	0.9691
1307	7.649	0.387	A	0.9691
1300	7.69	10.4	B	0.9691
1298	7.703	2.203	A	0.9691
1284	7.788	0.08	A	0.9691
1271	7.865	16.57	A	0.9691
1267	7.894	0.2792	B	0.9691
1263	7.918	0.1491	A	0.9691
1259	7.943	8.226	B	0.9691
1247	8.017	0.7024	A	0.9691
1244	8.039	0.2964	B	0.9691
1240	8.067	1.182	A	0.9691
1234	8.106	2.732	B	0.9691
1226	8.155	0.9485	B	0.9691
1220	8.199	0.0273	A	0.9691
1210	8.264	0.5231	A	0.9691
1198	8.345	0.1492	B	0.9691
1189	8.408	0.8246	A	0.9691
1174	8.521	1.635	B	0.9691
1170	8.546	0.933	A	0.9691
1166	8.579	2.084	B	0.9691
1158	8.636	0.1887	A	0.9691
1156	8.653	0.0843	B	0.9691
1144	8.741	4.448	A	0.9691
1135	8.807	0.0506	A	0.9691
1130	8.847	2.896	B	0.9691
1104	9.056	0.0398	B	0.9691
1097	9.115	3.721	A	0.9691
1096	9.122	1.325	B	0.9691
1079	9.268	1.589	B	0.9691
1077	9.281	0.2531	A	0.9691
1073	9.316	2.387	B	0.9794
1064	9.399	2.146	A	0.9794
1057	9.457	0.2786	A	0.9794
1054	9.489	4.68	B	0.9794
1008	9.924	0.0018	B	0.9794
1003	9.973	1.15	A	0.9794
987.3	10.13	0.1436	B	0.9794
957.8	10.44	0.0008	B	0.9794
957.5	10.44	0.0001	A	0.9794
951.2	10.51	0.0123	A	0.9794
944.5	10.59	0.2062	B	0.9794
936	10.68	0.0067	A	0.9794
927.2	10.79	0.4348	B	0.9794
926.9	10.79	0.3872	A	0.9794
921.6	10.85	0.0031	A	0.9794
912.6	10.96	0.2812	B	0.9794
904.5	11.06	2.56	B	0.9794
901.1	11.1	0.0149	A	0.9794
897.5	11.14	0.5816	B	0.9794
882.9	11.33	0.0002	A	0.9794
872.7	11.46	0.3507	B	0.9794
867.9	11.52	0.0233	B	0.9794
851.5	11.74	0.0094	A	0.9794
846.6	11.81	0.3696	A	0.9794
844.1	11.85	0.004	B	0.9794
843.9	11.85	0.0001	A	0.9794
838.2	11.93	4.017	B	0.9794
834.8	11.98	1.767	A	0.9794
804.7	12.43	0.7681	B	0.9794
803.3	12.45	0.0248	A	0.9794
801.5	12.48	0.2157	B	0.9794
798.6	12.52	0.0246	A	0.9794
796.5	12.56	67.14	B	0.9794
793.3	12.6	0.003	A	0.9794
778.5	12.85	66.62	B	0.9794
769.4	13	1.117	B	0.9794
765.7	13.06	0.9853	A	0.9794
755	13.25	0.0006	A	0.9794
753.7	13.27	111.8	B	0.9794
750.8	13.32	0.0064	A	0.9794
747.5	13.38	0.6903	A	0.9794
741.7	13.48	0.0072	B	0.9794
726.6	13.76	4.569	B	0.9794
723.1	13.83	0.0154	A	0.9794
719.3	13.9	9.482	B	0.9794
716.7	13.95	5.13	B	0.9794
711.9	14.05	0.0148	A	0.9794
709.6	14.09	0.0574	A	0.9794
704.7	14.19	0.2244	B	0.9794
698.6	14.31	0.8969	A	0.9794
673.5	14.85	1.415	B	0.9794
668.8	14.95	0.025	A	0.9794
667.1	14.99	3.218	A	0.9794
653.3	15.31	1.984	B	0.9794
653.2	15.31	0.5675	B	0.9794
644.4	15.52	0.0047	A	0.9794
637.6	15.68	0.0469	A	0.9794
622.4	16.07	0.0009	A	0.9794
622.2	16.07	0.3299	B	0.9794
617.2	16.2	0.0744	B	0.9794
612.5	16.33	3.317	A	0.9794
609.8	16.4	1.357	B	0.9794
609.7	16.4	3.411	B	0.9794
609.3	16.41	0.0266	A	0.9794
608	16.45	12.9	B	0.9794
584.2	17.12	0.002	A	0.9794
576.5	17.34	0.0002	A	0.9794
574	17.42	0.144	B	0.9794
566.7	17.65	1.324	B	0.9794
566.1	17.66	0.2058	A	0.9794
548.3	18.24	0.1325	A	0.9794
548.2	18.24	0.0025	B	0.9794
545.1	18.35	0.0001	A	0.9794
542.3	18.44	0.4388	B	0.9794
535.6	18.67	0.1203	B	0.9794
532.9	18.76	0.8192	B	0.9794
514.7	19.43	1.093	A	0.9794
496.7	20.13	0.0203	B	0.9794
495.4	20.18	0.0075	A	0.9794
492.3	20.31	2.166	A	0.9794
475	21.05	0.0018	B	0.9794
470.7	21.25	0.0016	A	0.9794
464.6	21.52	0	A	0.9794
464.5	21.53	0.2914	B	0.9794
454.8	21.99	0.5134	A	0.9794
449	22.27	5.126	B	0.9794
437.9	22.83	2.004	B	0.9794
402	24.87	0.9903	B	0.9794
390.1	25.63	0	A	0.9794
389.1	25.7	0.2184	B	0.9794
387.8	25.79	0.0032	B	0.9794
382.5	26.14	0.058	A	0.9794
365.3	27.37	0	A	0.9794
349.1	28.65	0.0354	A	0.9794
337.3	29.65	0.0001	A	0.9794
322.6	31	0.578	B	0.9794
315.6	31.68	0.0386	A	0.9794
300.7	33.25	0.0005	A	0.9794
300.4	33.29	0.0047	B	0.9794
297.3	33.64	0.0854	B	0.9794
283.4	35.28	0	A	0.9794
279.6	35.76	0.3486	B	0.9794
268.4	37.26	0.0008	A	0.9794
264.2	37.85	1.289	B	0.9794
231.4	43.22	0.0008	B	0.9794
230.3	43.42	0.0255	A	0.9794
203	49.27	0	A	0.9794
194.4	51.43	0.1884	B	0.9794
171.7	58.23	0.473	B	0.9794
139.9	71.47	0.3154	A	0.9794
136.8	73.08	0.615	B	0.9794
134.3	74.46	0.0028	A	0.9794
116.8	85.6	0.0018	A	0.9794
109.5	91.33	0.0365	B	0.9794
79.16	126.3	1.606	B	0.9794
74.04	135.1	0.0002	A	0.9794
72.5	137.9	0.0128	B	0.9794
35.4	282.5	0	A	0.9794
26.2	381.7	0.0004	A	0.9794
26	384.7	0.0979	B	0.9794
15.5	645.3	0.0145	B	0.9794
0.1839	5.438e+4	0.0002	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