NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3056	3.272	155.1	A	0.9597
3053	3.276	233	B	0.9597
3053	3.276	11.89	A	0.9597
3049	3.28	167.1	A	0.9597
3048	3.281	180.8	B	0.9597
3047	3.282	68.6	A	0.9597
3045	3.284	4.305	B	0.9597
3044	3.285	19.18	A	0.9597
3038	3.292	0.0669	A	0.9597
3038	3.292	17.3	B	0.9597
3035	3.295	2.298	B	0.9597
3032	3.298	11.58	B	0.9597
3032	3.298	15.75	A	0.9597
3032	3.298	1.55	B	0.9597
3031	3.299	40.62	A	0.9597
3027	3.304	2.571	B	0.9597
3027	3.304	1.251	A	0.9597
3025	3.306	0.1002	B	0.9597
1630	6.136	0.0038	A	0.9691
1619	6.176	9.062	A	0.9691
1609	6.216	114.1	B	0.9691
1607	6.222	59.55	A	0.9691
1606	6.228	13.59	B	0.9691
1590	6.288	88.09	B	0.9691
1585	6.308	9.239	A	0.9691
1580	6.327	35.2	B	0.9691
1576	6.345	61.6	A	0.9691
1568	6.376	7.898	A	0.9691
1554	6.437	13.4	B	0.9691
1541	6.489	45.33	A	0.9691
1541	6.49	0.2996	B	0.9691
1524	6.561	14.14	A	0.9691
1509	6.627	62.87	B	0.9691
1502	6.659	7.666	B	0.9691
1495	6.688	4.107	A	0.9691
1493	6.698	45	B	0.9691
1477	6.769	0.1874	A	0.9691
1475	6.777	0.0957	B	0.9691
1461	6.846	2.566	B	0.9691
1458	6.859	22.05	A	0.9691
1449	6.903	1.96	A	0.9691
1442	6.933	21.21	B	0.9691
1442	6.937	10.04	A	0.9691
1436	6.966	12.38	B	0.9691
1417	7.057	101	B	0.9691
1413	7.077	2.666	A	0.9691
1405	7.117	0.038	A	0.9691
1403	7.128	0.1163	B	0.9691
1395	7.167	0.2346	B	0.9691
1394	7.171	29.63	A	0.9691
1389	7.202	3.299	A	0.9691
1386	7.216	1.746	B	0.9691
1378	7.256	41.28	B	0.9691
1377	7.26	174.1	A	0.9691
1370	7.301	12.77	B	0.9691
1369	7.305	56.98	A	0.9691
1361	7.346	5.801	A	0.9691
1355	7.38	22.33	B	0.9691
1344	7.44	59.09	A	0.9691
1343	7.448	78.95	B	0.9691
1337	7.48	30.72	A	0.9691
1331	7.512	70.08	B	0.9691
1327	7.535	184.2	A	0.9691
1317	7.594	15.4	B	0.9691
1312	7.619	223.8	A	0.9691
1306	7.659	11.36	A	0.9691
1293	7.735	200.6	B	0.9691
1287	7.769	12.62	A	0.9691
1272	7.864	123.3	A	0.9691
1270	7.877	35.37	B	0.9691
1261	7.931	2.366	B	0.9691
1260	7.936	41.09	A	0.9691
1259	7.942	487.5	B	0.9691
1251	7.991	4.764	A	0.9691
1240	8.066	1.755	A	0.9691
1228	8.143	112.6	B	0.9691
1218	8.213	28.23	B	0.9691
1208	8.279	0.6197	A	0.9691
1191	8.397	0.039	B	0.9691
1180	8.477	8.285	A	0.9691
1170	8.549	90.95	B	0.9691
1169	8.553	35.98	A	0.9691
1164	8.588	0.0297	A	0.9691
1152	8.679	3.923	A	0.9691
1152	8.683	62.47	B	0.9691
1150	8.699	18.68	A	0.9691
1148	8.713	201.9	B	0.9691
1132	8.838	0.8884	A	0.9691
1128	8.863	1.248	B	0.9691
1096	9.125	34.58	A	0.9691
1087	9.197	0.5947	A	0.9691
1087	9.202	13.45	B	0.9794
1083	9.23	0.5598	A	0.9794
1080	9.262	1.346	B	0.9691
1021	9.796	3.145	B	0.9794
1020	9.807	6.996	A	0.9794
990.2	10.1	1.534	B	0.9794
981.4	10.19	0.7947	B	0.9794
979.9	10.2	0.4269	A	0.9794
967	10.34	10.29	B	0.9794
960.3	10.41	5.149	A	0.9794
941.5	10.62	0.0071	A	0.9794
928.7	10.77	0.002	A	0.9794
927.2	10.79	0.1026	B	0.9794
927.1	10.79	0.0027	A	0.9794
919.9	10.87	0.2586	B	0.9794
919.7	10.87	0.0011	A	0.9794
873.3	11.45	3.425	B	0.9794
855.7	11.69	0.065	B	0.9794
840	11.9	137.1	B	0.9794
833.7	11.99	69.59	B	0.9794
832.3	12.01	1.13	A	0.9794
832.2	12.02	2.151	B	0.9794
831.1	12.03	0.0079	A	0.9794
830.1	12.05	0.8921	A	0.9794
826.3	12.1	0.0433	B	0.9794
823.2	12.15	0.0044	A	0.9794
820	12.19	2.461	A	0.9794
818.8	12.21	12.04	B	0.9794
805.7	12.41	0.013	B	0.9794
804.4	12.43	0	A	0.9794
794.8	12.58	5.735	A	0.9794
786.1	12.72	0.0093	A	0.9794
781.9	12.79	0.7906	B	0.9794
765.8	13.06	1.095	B	0.9794
761.2	13.14	0.0015	A	0.9794
752.5	13.29	1.875	B	0.9794
746.7	13.39	0.0592	A	0.9794
744.2	13.44	0.2719	B	0.9794
742.9	13.46	0.0153	A	0.9794
740.8	13.5	0.2723	B	0.9794
740.7	13.5	0.0001	A	0.9794
737.4	13.56	0.0146	A	0.9794
735.5	13.6	0.0079	A	0.9794
735.4	13.6	0.5067	B	0.9794
730.6	13.69	0.3059	B	0.9794
708.3	14.12	0.5581	B	0.9794
705.3	14.18	3.029	B	0.9794
676.7	14.78	0.0122	A	0.9794
668	14.97	0.0109	B	0.9794
650.7	15.37	0.5076	A	0.9794
645.8	15.48	21.01	B	0.9794
645.3	15.5	13.71	A	0.9794
633.3	15.79	3.176	B	0.9794
628.8	15.9	0.0032	A	0.9794
623.2	16.05	0.2637	B	0.9794
620.3	16.12	2.663	A	0.9794
617.3	16.2	0.9133	A	0.9794
615.3	16.25	10.77	B	0.9794
605	16.53	0.0025	A	0.9794
597.3	16.74	0.009	A	0.9794
593.5	16.85	0.4642	B	0.9794
591.8	16.9	0.6613	A	0.9794
591.1	16.92	0.1455	A	0.9794
590.9	16.92	0.435	B	0.9794
590	16.95	1.755	B	0.9794
576.2	17.36	0.0198	A	0.9794
575.9	17.37	5.162	B	0.9794
571.9	17.48	8.352	B	0.9794
557.6	17.94	0.4783	A	0.9794
555.7	17.99	2.83	A	0.9794
553.2	18.08	1.149	B	0.9794
534.3	18.72	3.523	B	0.9794
531.4	18.82	0.1656	A	0.9794
521.5	19.18	0.1357	B	0.9794
518.1	19.3	0.0003	A	0.9794
499.6	20.02	2.888	B	0.9794
495.1	20.2	1.835	A	0.9794
492.1	20.32	4.535	B	0.9794
485.8	20.58	0.3499	B	0.9794
483	20.7	2.55	B	0.9794
462.2	21.63	0.0477	A	0.9794
460.7	21.71	0.7215	B	0.9794
450.9	22.18	0	A	0.9794
445.4	22.45	0.0002	A	0.9794
424.8	23.54	0.2305	B	0.9794
398	25.12	0.0002	A	0.9794
379.2	26.37	0.82	B	0.9794
378.4	26.43	0.3372	B	0.9794
375.5	26.63	0.027	A	0.9794
371.8	26.9	0.6023	A	0.9794
369.1	27.09	2.026	B	0.9794
353.7	28.27	0.1373	B	0.9794
351.9	28.42	0.0054	A	0.9794
342.3	29.22	0.067	A	0.9794
337.3	29.65	0.0008	A	0.9794
321.9	31.07	0.0036	A	0.9794
314	31.85	0.671	B	0.9794
303.4	32.96	0.0001	A	0.9794
280.5	35.65	0.2465	B	0.9794
267.2	37.42	1.663	B	0.9794
265	37.73	12.67	A	0.9794
262	38.17	37.57	B	0.9794
249.3	40.12	0.1013	A	0.9794
247.6	40.39	0.033	A	0.9794
245.2	40.78	0.3746	B	0.9794
229.9	43.5	1.051	B	0.9794
213.9	46.75	1.085	B	0.9794
208.8	47.89	0.0002	A	0.9794
198.5	50.37	0.5807	B	0.9794
145.9	68.53	0.0226	A	0.9794
137.1	72.94	0.0029	B	0.9794
135.3	73.91	0	A	0.9794
130.4	76.69	0.0103	B	0.9794
94.97	105.3	0.0287	A	0.9794
71.54	139.8	0	B	0.9794
66.14	151.2	0.1449	A	0.9794
57.94	172.6	0.4786	B	0.9794
31.53	317.2	0.0031	B	0.9794
27.74	360.5	0.0008	A	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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