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Calculated Frequencies for VO (Vanadium monoxide) 4Σ- NULL

19 07 18 15 43
InChI=1S/O.V INChIKey=IBYSTTGVDIFUAY-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
composite G2 597
CBS-Q 596

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 1287 706 706 639 597 597 580 547 547 595   584 594 589 583 579 582 581 583
ROHF   1253 1253 1144 1217 1217 1162 1191 1191     1154 1164 1162 1157 1150 1154 1155  
density functional LSDA 1351 1163 1163 1080 1128 1128 1082 1097 1097 1122   1068 1089 1072   1075 1069    
BLYP 1252 1102 1102 1019 1060 1060 1008 1027 1027 1057   1002 1018 1003          
B1B95 1342   1164 1062 1128 1128 1070 dnf dnf 1123   1058 1074 1065   1061 1060    
B3LYP 1299 1144 1144 1052 1104 1104 1047 1073 1073 1100   1040 1054 1043 1041 1041 1038 1039  
B3LYPultrafine   1145     1106 1106 1049 1074       1041 1056 1044   1042 1040    
B3PW91 1336 1154 1154 1056 1113 1113 1058 1079 1079 1109   1047 1062 1053          
mPW1PW91 1348 1162 1162 1060 1121 1121 1064 1088 1088 1117   1054 1067 1060   1055 1055    
M06-2X 1351 1140 1140 1055 1087 1087 1101 1129 1129 1115 1093R 1084 1105 1099   1090 1093    
PBEPBE 1291 1120 1120 1032 1078 1078 1028 1046 1046 1074   1020 1034 1022   1021 1017    
PBEPBEultrafine   1121     1080 1080 1029 1048       1020 1035 1023   1022 1018    
PBE1PBE 1336   1164 1062   1123 1066 1091 1091 1119   1056 1069 1063   1057 1057    
HSEh1PBE 1330   1161 1061 1120 1120   1088 1088 1116   1054 1067     1055 1055    
TPSSh   1138 1138 1045 1095 1095 1040 1060   1091   1033 1044 1035   1032 1030    
wB97X-D     1168   965   977   1098     1056 977 973     970    
B97D3   1075     1060   1003   1023   998 999   996     991   995R
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 1489 2243 2243 2537 2218 2218 2196 1918 1918 2178   2272 2210 2167 2164 2203 2183 2171  
MP2=FULL 1494 2284 2284 2564 2191 2191 2152 1922 1922 2032   2233 2156 2098 2073 2056 2103 2066  
ROMP2 1321   1174 1087 1121 1121 1062 1183 1183 1125   1080 1075 1078   1044      
MP3         1899   1938         2023 1893 1891          
MP3=FULL         1910   1939         2011 1888 1849          
MP4   2386     2440       2255     2495 2438 2387   2417 2395    
MP4=FULL   2381     2424       2305       2404 2384   2310 2385    
B2PLYP 1290 1220 1220 1125   1140   1101   1140   1075 1092 1087   1076 1081    
B2PLYP=FULL 1289 1225 1225 1130 1150 1150 1085 1101 1101 1142   1081 1104 1089   1084 1083    
B2PLYP=FULLultrafine         1150R               1103R 1090R     1083    
Configuration interaction CID   1539 1539 1714 1910     1665                      
CISD   dnf dnf dnf 1615     1576                      
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   1179 1179 1050 1301 1301 1278 1432 1432 1318   1220 1253 1293   1249 1280    
QCISD(T)         1598             1064 1120 1260   1351 1280    
QCISD(T)=FULL         1500   1214           1150 1299 1445 1254 1392 1450  
QCISD(TQ)         2726   6742i1           2922i1 2303 dnf 5613i1 2346    
QCISD(TQ)=FULL         2674   4184i1           2244 2881 dnf 1706 dnf    
Coupled Cluster CCD   1626 1626 1881 1968 1968 1998 1706 1706 1944   2082 1971 1961   1987 1976    
CCSD         1074             1025 1027 1059 1059 1018 1048 1055  
CCSD=FULL         1119             1047 1085 1091 1094 1064 1081 1096  
CCSD(T)         1080             901 921 959 962 907 941 953  
CCSD(T)=FULL         1019             901 959 959 961 941 944 961  
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 608   605   619 586     587
density functional B3LYP 1010   1008   1014 1039     1046
PBEPBE                 1025
Moller Plesset perturbation MP2 2465   2450   2151 2279     2166
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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