NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	7.776	A	0.9597
3152	3.173	16.22	A	0.9597
3143	3.182	27.51	A	0.9597
3132	3.193	1.279	A	0.9597
3129	3.196	43.89	A	0.9597
3121	3.204	7.62	A	0.9597
3120	3.205	36.36	A	0.9597
3118	3.207	66.59	A	0.9597
3107	3.218	5.771	A	0.9597
3105	3.221	1.844	A	0.9597
3103	3.223	1.196	A	0.9597
3102	3.224	6.624	A	0.9597
3100	3.226	20.47	A	0.9597
3099	3.227	7.342	A	0.9597
3098	3.227	3.976	A	0.9597
3097	3.229	15.61	A	0.9597
3097	3.229	19.8	A	0.9597
3092	3.234	6.987	A	0.9597
3086	3.24	15.18	A	0.9597
3085	3.242	17.62	A	0.9597
3083	3.243	33.31	A	0.9597
3080	3.246	14.56	A	0.9597
3080	3.247	15.62	A	0.9597
3077	3.249	6.375	A	0.9597
3074	3.253	0.7336	A	0.9597
3073	3.254	0.3551	A	0.9597
3071	3.256	0.1829	A	0.9597
3068	3.259	0.2125	A	0.9597
1615	6.192	0.3984	A	0.9691
1613	6.201	0.3206	A	0.9691
1611	6.206	15.68	A	0.9691
1607	6.224	46.38	A	0.9691
1602	6.24	52.65	A	0.9691
1596	6.266	719.2	A	0.9691
1591	6.284	2.742	A	0.9691
1586	6.307	123.4	A	0.9691
1579	6.333	25.47	A	0.9691
1577	6.341	141.2	A	0.9691
1572	6.363	72.82	A	0.9691
1572	6.363	227.3	A	0.9691
1567	6.38	1103	A	0.9691
1559	6.415	344.8	A	0.9691
1550	6.452	67.52	A	0.9691
1540	6.494	11.04	A	0.9691
1531	6.532	33.5	A	0.9691
1523	6.568	3.023	A	0.9691
1516	6.595	90.47	A	0.9691
1506	6.64	2.71	A	0.9691
1500	6.668	30.38	A	0.9691
1494	6.693	116.7	A	0.9691
1487	6.723	73.45	A	0.9691
1480	6.756	9.669	A	0.9691
1475	6.782	1.797	A	0.9691
1472	6.793	289.8	A	0.9691
1462	6.842	98.96	A	0.9691
1460	6.851	44.99	A	0.9691
1453	6.882	269.9	A	0.9691
1451	6.893	111.4	A	0.9691
1447	6.91	163.4	A	0.9691
1442	6.936	35.69	A	0.9691
1440	6.945	20.66	A	0.9691
1430	6.994	14.5	A	0.9691
1416	7.064	64.9	A	0.9691
1410	7.09	29.22	A	0.9691
1407	7.106	26.22	A	0.9691
1388	7.207	25.18	A	0.9691
1376	7.268	43.39	A	0.9691
1373	7.282	115.3	A	0.9691
1370	7.299	6.111	A	0.9691
1364	7.334	219	A	0.9691
1356	7.374	130.1	A	0.9691
1350	7.407	133.7	A	0.9691
1347	7.422	2.281	A	0.9691
1338	7.472	59.87	A	0.9691
1338	7.477	0.5778	A	0.9691
1332	7.507	12.48	A	0.9691
1330	7.521	172.4	A	0.9691
1329	7.527	27.71	A	0.9691
1325	7.549	283.5	A	0.9691
1315	7.602	27.65	A	0.9691
1314	7.608	276.2	A	0.9691
1311	7.626	29.07	A	0.9691
1301	7.687	563.8	A	0.9691
1300	7.691	35.09	A	0.9691
1291	7.747	29.54	A	0.9691
1287	7.772	49.89	A	0.9691
1281	7.804	105.2	A	0.9691
1275	7.841	354.4	A	0.9691
1258	7.949	105.5	A	0.9691
1254	7.972	5.4	A	0.9691
1253	7.98	60	A	0.9691
1250	7.997	914.2	A	0.9691
1243	8.047	184.3	A	0.9691
1240	8.065	19.72	A	0.9691
1232	8.116	104.9	A	0.9691
1224	8.173	114.7	A	0.9691
1217	8.216	20.27	A	0.9691
1210	8.266	233.7	A	0.9691
1198	8.346	35.48	A	0.9691
1192	8.388	3.845	A	0.9691
1181	8.465	15.02	A	0.9691
1180	8.473	28.96	A	0.9691
1177	8.497	14.39	A	0.9691
1174	8.519	3.464	A	0.9691
1169	8.554	17.42	A	0.9691
1166	8.577	12.68	A	0.9691
1135	8.809	23.93	A	0.9691
1133	8.829	17.4	A	0.9691
1126	8.883	27.05	A	0.9691
1117	8.955	40.53	A	0.9691
1112	8.993	2.749	A	0.9691
1107	9.035	15.29	A	0.9691
1094	9.144	14.89	A	0.9691
1088	9.194	12.8	A	0.9794
1084	9.223	8.33	A	0.9691
1075	9.302	4.031	A	0.9794
1069	9.351	11.47	A	0.9794
1067	9.372	16.81	A	0.9794
1065	9.393	21.84	A	0.9794
1058	9.451	1.369	A	0.9794
1046	9.556	10	A	0.9794
1029	9.718	60.99	A	0.9794
1003	9.972	13.24	A	0.9794
1001	9.986	27.3	A	0.9794
996.9	10.03	28.98	A	0.9794
989.7	10.1	1.749	A	0.9794
977.5	10.23	0.0218	A	0.9794
975.9	10.25	0.0231	A	0.9794
973.6	10.27	0.0552	A	0.9794
966.5	10.35	0.0088	A	0.9794
960.7	10.41	0.0336	A	0.9794
958.1	10.44	0.1903	A	0.9794
939.3	10.65	0.4652	A	0.9794
930.5	10.75	32.04	A	0.9794
929.6	10.76	0.4407	A	0.9794
929.2	10.76	1.317	A	0.9794
921.1	10.86	0.1295	A	0.9794
917.8	10.9	0.0408	A	0.9794
909.7	10.99	32.19	A	0.9794
890.6	11.23	12.81	A	0.9794
888.7	11.25	1.283	A	0.9794
887.8	11.26	1.137	A	0.9794
872.4	11.46	11.04	A	0.9794
857.8	11.66	0.5029	A	0.9794
857	11.67	4.871	A	0.9794
856.5	11.68	1.321	A	0.9794
850.3	11.76	0.3718	A	0.9794
845.1	11.83	5.784	A	0.9794
836.6	11.95	12.17	A	0.9794
835.7	11.97	12.68	A	0.9794
831.9	12.02	19.31	A	0.9794
809	12.36	11.45	A	0.9794
808.1	12.37	17.66	A	0.9794
805.7	12.41	4.995	A	0.9794
799.5	12.51	24.64	A	0.9794
793.8	12.6	29.49	A	0.9794
792.7	12.62	86.73	A	0.9794
779.4	12.83	41.42	A	0.9794
765.6	13.06	34.83	A	0.9794
763.7	13.09	1.986	A	0.9794
762.1	13.12	11.96	A	0.9794
757.6	13.2	36.42	A	0.9794
755.9	13.23	104	A	0.9794
755.6	13.23	14.01	A	0.9794
749.6	13.34	13.69	A	0.9794
746.7	13.39	17.26	A	0.9794
737.4	13.56	0.8315	A	0.9794
728.2	13.73	3.55	A	0.9794
723.9	13.81	28.22	A	0.9794
723.5	13.82	6.347	A	0.9794
713.6	14.01	15.86	A	0.9794
712.7	14.03	24.68	A	0.9794
710.9	14.07	11.36	A	0.9794
705.2	14.18	4.831	A	0.9794
699.4	14.3	41.6	A	0.9794
689.5	14.5	0.6368	A	0.9794
680.9	14.69	12.27	A	0.9794
679.7	14.71	0.4406	A	0.9794
669.7	14.93	8.659	A	0.9794
665	15.04	1.748	A	0.9794
661.3	15.12	0.7854	A	0.9794
654.9	15.27	3.168	A	0.9794
650.4	15.38	1.708	A	0.9794
646.5	15.47	33.68	A	0.9794
630.6	15.86	28.52	A	0.9794
623.3	16.04	0.5648	A	0.9794
622.8	16.06	7.971	A	0.9794
617.9	16.18	0.4622	A	0.9794
612.7	16.32	0.8091	A	0.9794
610.1	16.39	1.957	A	0.9794
606.7	16.48	2.632	A	0.9794
600.7	16.65	0.0725	A	0.9794
594.5	16.82	1.17	A	0.9794
583.2	17.15	9.401	A	0.9794
571.5	17.5	0.7262	A	0.9794
561.4	17.81	0.2884	A	0.9794
556.4	17.97	1.972	A	0.9794
549.6	18.2	0.1535	A	0.9794
545.4	18.34	0.741	A	0.9794
538.2	18.58	0.2041	A	0.9794
536	18.66	0.7695	A	0.9794
529.4	18.89	0.195	A	0.9794
522.3	19.15	3.819	A	0.9794
519.2	19.26	0.1481	A	0.9794
513	19.49	1.649	A	0.9794
505.4	19.78	3.945	A	0.9794
479.8	20.84	0.2773	A	0.9794
476.3	20.99	0.4178	A	0.9794
471.8	21.2	9.713	A	0.9794
466.2	21.45	1.333	A	0.9794
456.3	21.92	2.863	A	0.9794
449.7	22.24	1.138	A	0.9794
444.8	22.48	1.06	A	0.9794
437.5	22.86	0.3343	A	0.9794
434	23.04	7.489	A	0.9794
429.7	23.27	1.745	A	0.9794
423.2	23.63	2.942	A	0.9794
408.6	24.48	0.5404	A	0.9794
404.3	24.73	4.892	A	0.9794
400.6	24.96	3.481	A	0.9794
390.6	25.6	0.5111	A	0.9794
377.7	26.48	0.2921	A	0.9794
367.8	27.19	0.1092	A	0.9794
352.4	28.38	5.468	A	0.9794
326.4	30.63	1.069	A	0.9794
317.5	31.5	6.718	A	0.9794
313.7	31.88	2.498	A	0.9794
299.1	33.43	1.071	A	0.9794
290.9	34.38	0.1979	A	0.9794
287.6	34.77	0.3249	A	0.9794
275.3	36.33	1.991	A	0.9794
273	36.64	0.2741	A	0.9794
266	37.59	0.1249	A	0.9794
241.9	41.33	12.54	A	0.9794
238.4	41.95	2.358	A	0.9794
221.5	45.14	9.537	A	0.9794
204.3	48.95	0.1012	A	0.9794
183.1	54.62	0.5823	A	0.9794
168.9	59.22	0.5078	A	0.9794
159.1	62.85	5.22	A	0.9794
153.3	65.24	3.921	A	0.9794
146.4	68.3	0.9519	A	0.9794
135.1	74.02	0.1122	A	0.9794
131.9	75.83	0.6573	A	0.9794
126.5	79.07	0.0275	A	0.9794
121.1	82.6	0.9994	A	0.9794
90.66	110.3	0.6719	A	0.9794
83.59	119.6	0.3267	A	0.9794
68.73	145.5	0.2631	A	0.9794
68.28	146.5	0.0021	A	0.9794
57.1	175.1	0.2099	A	0.9794
54.72	182.7	0.2247	A	0.9794
45	222.2	0.6799	A	0.9794
36.32	275.4	0.354	A	0.9794
28.18	354.8	0.0214	A	0.9794
13.32	750.6	0.0282	A	0.9794
7.609	1314	0.0075	A	0.9794
6.474	1545	0.0091	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