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Calculated Frequencies for TiO (Titanium monoxide) 3Δ C∞v

19 07 18 15 43
InChI=1S/O.Ti INChIKey=OGIDPMRJRNCKJF-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 PM6 821
composite G2 1137
CBS-Q 1122

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 daug-cc-pVTZ
hartree fock HF 1298 813 813 437 1137 1137 1092 1128 1128 1130   1077 1089 1091 1087 1081 1086 1085 1085
ROHF   1221 1221 1110 1170 1170 1121 1174 1174     1115 1132 1119 1115 1115 1114 1114  
density functional LSDA 1200 1141 1141 1063 1108 1108 1068 1081 1081 1102   1053 1076 1058   1060 1055    
BLYP 1131 1084 1084 1008 1048 1048 1003 1019 1019 1044   994 1013 996     992    
B1B95 1219   1153 1066 1117 1117 1073 1099 1099 1112   1061 1961i1 dnf   1066 1063    
B3LYP 1188 1131 1131 1048 1095 1095 1049 1072 1072 1090   1040 1059 1044 1041 1043 1040 1040  
B3LYPultrafine   1132     1096 1096 1050 1073       1040 1059 1044   1043 1040    
B3PW91 1217 1143 1143 1056 1106 1106 1063 1082 1082 1101   1051 1070 1057          
mPW1PW91 1231 1153 1153 1063 1115 1115 1072 1094 1094 1110   1060 1079 1066   1064 1063    
M06-2X 1219 1167 1167 1074 1132 1133 1096 1129 1129 1114 1092R 1083 1102 1092   1086 1087    
PBEPBE 1163 1103 1103 1022 1067 1067 1023 1040 1040 1062   1013 1031 1017   1016 1013    
PBEPBEultrafine   1104     1067 1067 1023 1041       1013 1032 1017   1017 1013    
PBE1PBE 1228   1155 1064 1117 1117 1073 1096 1096 1111   1062 1080 1068   1065 1064    
HSEh1PBE 1223 1151 1151 1061 1112 1112 1067 1091 1091 1107   1057 1075 1062   1061 1059    
TPSSh   1127 1127 1045 1088 1088 1046 1062   1084   1035 1052 1039   1038 1035    
wB97X-D     1146   1115   1075   1092     1061 1075 1064     1059    
B97D3   1084     1065   1023   1035   1015 1013   1014     1009   1010R
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1361 1957 1957 1800 1290 1290 1166 1279 1279 1309   1203 1296 1207 1216 1221 1212 1218  
MP2=FULL 1365 1961 1961 1803 1271 1271 1153 1268 1268 1223   1188 1262 1169 1158 1165 1161 1155  
ROMP2 1158   1110 1003 1074 1074 1024 1099 1099 1079   1030 1035 1044   1009      
MP3         1141   1087         1075 1097 1101          
MP3=FULL         1169   1099         1079 1130 1112          
MP4   2474     1733       1670     1554 1797 1552   1649 1574    
MP4=FULL   2443     1667       1728       1687 1502   1477 1504    
B2PLYP 1165 1117 1117 1027 1065 1065 1020 1054 1054 1064   1020 1032 1024   1014 1017    
B2PLYP=FULL 1160 1117 1117 1027 1072 1072 1022 1053 1053 1065   1019 1040 1025   1019 1018    
B2PLYP=FULLultrafine         1072R               1040R 1025R     1018    
Configuration interaction CID   1634 1634 1513 1174     1183                      
CISD   1525 1525 1681 1145     1151                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1414 1414 1355 4677 4677 717 3302 3302 772   4930 4416 863   11818 839    
QCISD(T)         869             dnf 2321 860   dnf 815    
QCISD(T)=FULL         974   942           857 932 929 929 919 937  
QCISD(TQ)         1256   1222           1224 1166 1141 1192 1150    
QCISD(TQ)=FULL         1259               1219 1241 dnf 1196 dnf    
Coupled Cluster CCD   1681 1681 1574 1177 1177 1103 1187 1187 1192   1113 1154 1128   1111 1122    
CCSD         1090         1094   1036 1042 1060 1057 1024 1048 1052  
CCSD=FULL         1125         1114   1050 1088 1081 1078 1062 1070    
CCSD(T)         1138             1079 1145 1086 1088 1084 1082 1086  
CCSD(T)=FULL         1140             1077 1128 1078 1070 1065 1068 1068  
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 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 988   975   568 1067     1090
density functional B3LYP 1020   1016   1045 1052     1046
PBEPBE                 1019
Moller Plesset perturbation MP2 1465   1486   2325 1360     1207
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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