NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	7.752	A	0.9597
3132	3.193	15.57	A	0.9597
3122	3.203	15.06	A	0.9597
3114	3.211	58.2	A	0.9597
3111	3.215	36.06	A	0.9597
3110	3.216	31.82	A	0.9597
3110	3.216	29.95	A	0.9597
3109	3.217	36.89	A	0.9597
3106	3.219	1.77	A	0.9597
3097	3.229	16.13	A	0.9597
3096	3.23	3.095	A	0.9597
3094	3.232	12.95	A	0.9597
3094	3.232	4.609	A	0.9597
3092	3.234	3.664	A	0.9597
3090	3.236	2.953	A	0.9597
3090	3.237	2.175	A	0.9597
3089	3.237	3.327	A	0.9597
3088	3.238	5.105	A	0.9597
3083	3.243	0.9944	A	0.9597
3073	3.254	42.11	A	0.9597
3073	3.254	48.9	A	0.9597
3064	3.264	32.03	A	0.9597
3063	3.265	24.58	A	0.9597
3063	3.265	17.17	A	0.9597
3063	3.265	6.151	A	0.9597
3063	3.265	8.746	A	0.9597
3059	3.269	1.179	A	0.9597
3059	3.27	0.5892	A	0.9597
1616	6.189	1.24	A	0.9691
1615	6.191	1.335	A	0.9691
1612	6.203	1.07	A	0.9691
1605	6.231	6.642	A	0.9691
1603	6.238	0.6497	A	0.9691
1603	6.239	2.306	A	0.9691
1602	6.243	2.352	A	0.9691
1599	6.256	28.73	A	0.9691
1598	6.259	12.74	A	0.9691
1596	6.267	1.837	A	0.9691
1591	6.286	3.689	A	0.9691
1590	6.29	1.525	A	0.9691
1587	6.3	2.454	A	0.9691
1585	6.308	5.477	A	0.9691
1583	6.317	3.136	A	0.9691
1566	6.385	0.1541	A	0.9691
1556	6.425	11.81	A	0.9691
1550	6.452	23.52	A	0.9691
1537	6.507	1.159	A	0.9691
1517	6.593	1.623	A	0.9691
1502	6.656	2.472	A	0.9691
1497	6.681	3.282	A	0.9691
1495	6.691	0.0566	A	0.9691
1489	6.715	0.0223	A	0.9691
1487	6.725	3.496	A	0.9691
1479	6.761	25.25	A	0.9691
1476	6.776	6.109	A	0.9691
1473	6.788	2.321	A	0.9691
1463	6.835	14.41	A	0.9691
1459	6.854	4.72	A	0.9691
1442	6.937	49.03	A	0.9691
1435	6.969	20.05	A	0.9691
1432	6.983	57.94	A	0.9691
1423	7.029	18.05	A	0.9691
1411	7.086	1.627	A	0.9691
1403	7.129	6.238	A	0.9691
1400	7.145	10.28	A	0.9691
1385	7.22	3.316	A	0.9691
1377	7.262	21.31	A	0.9691
1363	7.338	7.174	A	0.9691
1357	7.372	0.8669	A	0.9691
1353	7.39	10.15	A	0.9691
1348	7.419	2.486	A	0.9691
1344	7.442	0.6962	A	0.9691
1343	7.448	14.58	A	0.9691
1336	7.484	6.454	A	0.9691
1334	7.498	0.3663	A	0.9691
1332	7.507	0.7049	A	0.9691
1329	7.526	1.737	A	0.9691
1321	7.572	2.131	A	0.9691
1317	7.592	0.2116	A	0.9691
1316	7.6	0.0822	A	0.9691
1309	7.642	1.595	A	0.9691
1308	7.648	0.5444	A	0.9691
1303	7.674	0.0568	A	0.9691
1296	7.719	2.129	A	0.9691
1288	7.761	12.99	A	0.9691
1283	7.797	1.419	A	0.9691
1277	7.833	1.218	A	0.9691
1273	7.857	0.2035	A	0.9691
1268	7.889	4.09	A	0.9691
1260	7.937	3.56	A	0.9691
1256	7.962	0.5362	A	0.9691
1254	7.978	8.449	A	0.9691
1247	8.019	3.143	A	0.9691
1242	8.049	1.153	A	0.9691
1235	8.098	9.354	A	0.9691
1226	8.156	1.147	A	0.9691
1222	8.183	0.7385	A	0.9691
1205	8.3	0.5796	A	0.9691
1197	8.357	0.0467	A	0.9691
1195	8.369	0.3104	A	0.9691
1192	8.387	0.0181	A	0.9691
1178	8.487	0.477	A	0.9691
1171	8.54	0.8745	A	0.9691
1169	8.553	4.039	A	0.9691
1162	8.609	0.7951	A	0.9691
1145	8.733	0.2338	A	0.9691
1144	8.745	0.5597	A	0.9691
1130	8.853	2.027	A	0.9691
1125	8.888	6.31	A	0.9691
1118	8.944	0.549	A	0.9691
1111	9.004	1.025	A	0.9691
1108	9.024	2.069	A	0.9691
1105	9.048	3.484	A	0.9691
1097	9.114	0.1931	A	0.9691
1091	9.166	1.269	A	0.9691
1088	9.19	0.6071	A	0.9794
1083	9.23	0.1391	A	0.9794
1078	9.28	1.066	A	0.9794
1070	9.342	1.374	A	0.9794
1062	9.416	6.457	A	0.9794
1045	9.57	0.1191	A	0.9794
1030	9.71	0.1783	A	0.9794
1008	9.921	0.6824	A	0.9794
1007	9.935	2.829	A	0.9794
996.6	10.03	0.0256	A	0.9794
991.7	10.08	0.52	A	0.9794
958.7	10.43	0.0036	A	0.9794
957.9	10.44	0.0122	A	0.9794
945.2	10.58	0.3631	A	0.9794
944.3	10.59	0.0316	A	0.9794
941.6	10.62	0.5764	A	0.9794
940.5	10.63	0.2438	A	0.9794
939.1	10.65	0.3751	A	0.9794
936.5	10.68	0.0672	A	0.9794
919.7	10.87	0.2315	A	0.9794
915.8	10.92	0.1575	A	0.9794
903.7	11.07	1.173	A	0.9794
900.6	11.1	0.0844	A	0.9794
884.7	11.3	0.8487	A	0.9794
879.1	11.37	0.3686	A	0.9794
875.5	11.42	2.261	A	0.9794
872.6	11.46	1.163	A	0.9794
870.1	11.49	0.8651	A	0.9794
861.1	11.61	0.4245	A	0.9794
858.6	11.65	5.911	A	0.9794
854.7	11.7	1.517	A	0.9794
849	11.78	5.361	A	0.9794
846.8	11.81	0.024	A	0.9794
844.6	11.84	16.28	A	0.9794
821.5	12.17	4.376	A	0.9794
819.1	12.21	0.6357	A	0.9794
815.9	12.26	1.776	A	0.9794
811.2	12.33	0.4177	A	0.9794
806.4	12.4	0.5986	A	0.9794
803.4	12.45	14.94	A	0.9794
800.1	12.5	2.72	A	0.9794
794.3	12.59	9.342	A	0.9794
790.5	12.65	23.35	A	0.9794
786.3	12.72	1.627	A	0.9794
783.6	12.76	62.45	A	0.9794
775.5	12.89	0.0471	A	0.9794
766	13.05	0.3264	A	0.9794
757.2	13.21	41.35	A	0.9794
755.5	13.24	6.696	A	0.9794
753.4	13.27	86.84	A	0.9794
747	13.39	17.84	A	0.9794
745.8	13.41	11.54	A	0.9794
741.6	13.48	5.57	A	0.9794
735.2	13.6	3.56	A	0.9794
729.6	13.71	0.8616	A	0.9794
727.6	13.74	0.1179	A	0.9794
721.3	13.86	1.933	A	0.9794
720.5	13.88	3.015	A	0.9794
720.3	13.88	1.556	A	0.9794
712	14.05	0.1013	A	0.9794
703.2	14.22	4.335	A	0.9794
698.6	14.31	0.564	A	0.9794
696.6	14.35	1.355	A	0.9794
674.9	14.82	1.833	A	0.9794
671.5	14.89	1.493	A	0.9794
665.2	15.03	0.8173	A	0.9794
654	15.29	1.23	A	0.9794
647	15.46	0.8347	A	0.9794
641	15.6	0.0385	A	0.9794
629.7	15.88	7.791	A	0.9794
624.2	16.02	0.8184	A	0.9794
619.9	16.13	5.663	A	0.9794
618.3	16.17	1.226	A	0.9794
615.4	16.25	1.633	A	0.9794
613.7	16.29	1.812	A	0.9794
608.8	16.43	1.026	A	0.9794
602.4	16.6	2.043	A	0.9794
599.2	16.69	0.6107	A	0.9794
590	16.95	0.3944	A	0.9794
574.5	17.41	0.3815	A	0.9794
571.1	17.51	0.5413	A	0.9794
568.3	17.6	3.942	A	0.9794
553.7	18.06	10.27	A	0.9794
550.5	18.17	2.674	A	0.9794
544	18.38	0.6885	A	0.9794
536.6	18.63	8.79	A	0.9794
522.9	19.13	0.5568	A	0.9794
515.7	19.39	1.513	A	0.9794
511.2	19.56	11.69	A	0.9794
508.7	19.66	1.577	A	0.9794
505.7	19.78	0.0774	A	0.9794
496.8	20.13	3.326	A	0.9794
489.5	20.43	0.2208	A	0.9794
480.1	20.83	1.009	A	0.9794
475	21.05	0.3378	A	0.9794
463.6	21.57	0.4409	A	0.9794
459.6	21.76	2.121	A	0.9794
447.5	22.34	0.7349	A	0.9794
440.5	22.7	1.11	A	0.9794
430	23.25	0.3964	A	0.9794
425.3	23.51	0.063	A	0.9794
418.9	23.87	0.7611	A	0.9794
416.4	24.01	0.4019	A	0.9794
404.6	24.72	0.0629	A	0.9794
398.7	25.08	0.5835	A	0.9794
383.9	26.05	0.214	A	0.9794
379.5	26.35	0.2419	A	0.9794
377.7	26.47	0.1669	A	0.9794
346	28.9	0.3433	A	0.9794
335.5	29.81	0.1917	A	0.9794
330.8	30.23	0.2176	A	0.9794
328.9	30.4	0.226	A	0.9794
326	30.67	0.1273	A	0.9794
309.7	32.29	0.2794	A	0.9794
299.7	33.36	0.7434	A	0.9794
290.2	34.46	0.0427	A	0.9794
283.1	35.33	0.0266	A	0.9794
271.3	36.86	0.3041	A	0.9794
269.6	37.09	0.1028	A	0.9794
241.5	41.4	0.051	A	0.9794
234.5	42.64	0.3195	A	0.9794
201.9	49.53	0.2669	A	0.9794
198.8	50.31	0.1579	A	0.9794
192.8	51.87	0.1664	A	0.9794
169.3	59.06	0.2317	A	0.9794
150.4	66.47	0.1227	A	0.9794
150.1	66.63	0.0211	A	0.9794
130.2	76.82	1.313	A	0.9794
126.4	79.14	0.864	A	0.9794
123.3	81.1	0.2718	A	0.9794
122.6	81.57	0.0495	A	0.9794
112.8	88.63	0.6658	A	0.9794
112	89.31	0.2997	A	0.9794
82	121.9	0.1552	A	0.9794
71.73	139.4	0.0042	A	0.9794
71.34	140.2	0.0452	A	0.9794
50.37	198.5	0.3454	A	0.9794
43.26	231.2	0.0453	A	0.9794
32.56	307.2	0.065	A	0.9794
20.94	477.5	0.011	A	0.9794
14.09	709.8	0.0045	A	0.9794
10.24	976.8	0	A	0.9794
8.662	1154	0.0111	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