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Calculated Frequencies for FO (Oxygen monofluoride) 2Π C∞v

19 07 18 15 43
InChI=1S/FO/c1-2 INChIKey=FXOFAYKVTOLJTJ-UHFFFAOYSA-N


Click on an entry for details.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical AM1 1137
PM6 1107
composite G2 1176
G3 1176
G3B3 1135
G3MP2 1176
G4 1151
CBS-Q 1165
molecular mechanics DREIDING 975

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 136 121 121 26 1175 1176 1161 2 1196 1228 1227 1194 1122 1209 1214 1174 1211 1216 1210 1213
ROHF   1205 1205 1057 1235 1235 1222 1239 1239     1241 1183 1246 1247 1217 1248 1249 1246  
density functional LSDA 1440 1155 1155 1043 1190 1190 1158 1146 1146 1206   1144 1151 1168   1157 1164   1168  
BLYP 1349 1074 1074 961 1068 1069 1032 1024 1023 1080   1024 1033 1046   1032 1041   1047  
B1B95 1440 1133 1133 1012 1177 1170 1140 1137 1137 1195   1145 1126 1165   1146 1162   1165  
B3LYP 1416 1116 1116 995 1135 1135 1102 1101 1101 1151 1120 1099 1095 1118 1115 1103 1115 1114 1118  
B3LYPultrafine   1116     1136 1137 1103 1103       1100 1098 1120   1105 1115      
B3PW91 1431 1127 1127 1006 1160 1160 1131 1129 1129 1178   1128 1117 1148   1130 1145   1148  
mPW1PW91 1444 1135 1135 1010 1175 1175 1145 1146 1146 1192   1145 1131 1164   1144 1161   1164  
M06-2X 1479 1157 1157 1038 1201 1201 1174 1174 1174 1221 1195R 1175 1164 1187   1175 1185      
PBEPBE 1379 1101 1100 981 1110 1110 1075 1068 1068 1123 1091 1068 1067 1092   1074 1088   1092  
PBEPBEultrafine   1100     1112 1112 1077 1070       1069 1070 1093   1077 1089      
PBE1PBE 1452 1140 1140 1015 1181 1181 1151 1153 1153 1199   1150 1135 1170   1150 1167      
HSEh1PBE 1445 1133 1133 1008 1172 1172 1142 1142 1142 1191   1140 1127 1160   1141 1157      
TPSSh   1112 1112 993 1123 1123 1093 1088   1138   1091 1081 1112   1091 1108      
wB97X-D 1454 1125 1124 1005 1184 1184 1156 1162 1162 1206   1158 1141 1178 1174 1154 1176 1174    
B97D3   1086     1090   1058   1055   1077 1055   1078     1074     1075R
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 4146 1842 1842 1372 1544 2489 2303 1404 2453 1359   1456 2372 1386 2676 2340 1393 2655 1385  
MP2=FULL 4145 1842 1842 1372 1539 2495 2310 2459 2459 1352   1452 2372 1367 2704 2343 1362 2693    
ROMP2 1437 1059 1059 903 1089 1089 1049 1083 1083 1123   1069 1048 1107   1037        
MP3         1457   1457         1347 1365 1290            
MP3=FULL   2103 2103 2096 1452 1452 1472 1299 1299 1277   1344 1363 1275   1350 1269      
MP4   2115     2638     2507 1415     1483 1475 1393   1489 1411   1393  
MP4=FULL   2115     1539       1408       1472 1369   1484 1373      
B2PLYP 1438 1190 1190 1118 1133 1133 1095 1103 1104 1150   1098 1090 1122   1089 1113      
B2PLYP=FULL 1438 1191 1190 1118 1133 1133 1095 1103 1103 1151   1099 1090 1123   1089 1114      
B2PLYP=FULLultrafine 1439 1190 1190 1118 1134R 1134 1096 1104 1104 1151   1099 1091R 1123R   1090 1115      
Configuration interaction CID   1988 1988 1987 2970     1272                        
CISD   1249 1249 1029 1278     1207                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1078 1078 938 1021 1021 1003 1018 1018 1087   1020 972 1082   991 1076   1082  
QCISD(T)         906     942       925 841 1014   867 998      
QCISD(T)=FULL         906   866           839 1024 1028 866 1012 1028    
QCISD(TQ)         695   661           629 971 991 643 946 986    
QCISD(TQ)=FULL         699   650           626 991 1002 647 978 1004    
Coupled Cluster CCD   2045 2045 2058 1457 1457 2529 dnf 1311 1284   1357 1370 dnf   1358 1296      
CCSD         1048     1056   1113   1053 1001 1105 1112 1023 1098 1111    
CCSD=FULL         1048         1114   1056 1001 1110 1116 1023 1105 1118    
CCSD(T)         1062 1062   1051     1087 1060 1010 1090 1088 1027 1083 1087 1090  
CCSD(T)=FULL         1061             1061 1008 1092 1091 1025 1084 1091    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2 1197 2 1190 2 2     1211
density functional B1B95 1072 1169              
B3LYP 1039 1123 1031 1119 1016 1015     1115
PBEPBE                 1088
wB97X-D 1061 1181 1052 1177 1033 1031      
Moller Plesset perturbation MP2 1430 2383 1449 2379 2351 1337     1382
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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