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Calculated Frequencies for BC (boron monocarbide) 4Σ- C∞v

19 07 18 15 43
InChI=1S/CB/c1-2 INChIKey=UPGPUHVYNXOPJN-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 1298
PM3 1182
PM6 1227
composite G2 1457
G3 1457
G3B3 1188
CBS-Q 1454

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 1627 1398 1398 1402 1457 1457 1450 1446 1446 1444   1450 1437 1436 1439 1430 1435 1439 1435
ROHF   1398 1398 1402 1457 1457 1450 1446 1446     1450 1437 1436 1439 1430 1435 1439  
density functional LSDA 1301 1144 1144 1155 1199 1199 1200 1205 1205 1201   1206 1191 1203   1194 1202    
BLYP 1236 1094 1094 1103 1148 1148 1148 1155 1155 1152   1156 1141 1156          
B1B95 1297 1113 1113 1126 1185 1185 1184 1183 1183 1184   1188 1179 1182   1178 1182    
B3LYP 1287 1122 1122 1132 1188 1188 1189 1190 1190 1189   1194 1179 1192 1195 1182 1192 1195  
B3LYPultrafine         1188               1179 1192   1182 1191    
B3PW91 1312 1125 1125 1139 1196 1196 1198 1201 1201 1198   1204 1190 1201          
mPW1PW91 1329 1129 1129 1144 1207 1207 1211 1213 1213 1207   1216 1199 1212   1202 1212    
M06-2X 1321 1136 1136 1065 1016 1016 1067 878 878 977 1182R 901 1110 197   983 259    
PBEPBE 1272 1107 1107 1119 1165 1165 1166 1171 1171 1168   1171 1160 1170   1161 1169    
PBEPBEultrafine         1164               1159 1170   1161 1169    
PBE1PBE 1333 1128 1128 1144 1206 1206 1208 1211 1211 1207   1214 1199 1210   1201 1209    
HSEh1PBE 1329 1368 1125 1144 1206 1206   1211 1211 1207   1213 1199 1390   1200 1209    
TPSSh         1210   1210     1209       1208          
wB97X-D     1145   1220   1225   1226     1235 1225 1231     1230    
B97D3   1069     1144   1144   1151   1156 1152   1150     1150   1149R
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 1212 1014 1014 426 1088 1088 1087 1020 1020 1050   1092 911 1054 1092 968 1056 1089  
MP2=FULL 1212 1014 1014 1024 1104 1104 1103 1029 1029 1076   1100 923 1113 1124 980 1136 1125  
ROMP2 1248 952 952 993 1166 1166 1167 1127 1127 1139   1166 1082 1146   1094      
MP3         1081                            
MP3=FULL         1097   1103                        
MP4   dnf     672       dnf     748 dnf 707   dnf 746    
MP4=FULL   dnf     775       dnf       dnf 916   dnf 978    
B2PLYP         1433                            
B2PLYP=FULLultrafine         1196R               1198R 1179R     1178    
Configuration interaction CID   1013 1013 749 1176     1120                      
CISD   633 633 822 1160     1111                      
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   987 987 1016 1164 1164 1167 1123 1123 1156   1157 1086 1158   1096 1158    
QCISD(T)         1132             1122 1067 1120   1071 1118    
Coupled Cluster CCD   1010 1010 1017 1118 1118 1121 1039 1039 1093   1124 878 1112   949 1114    
CCSD         1161             1146 1070 1151 1175 1082 1151 1175  
CCSD=FULL         1168             1154 1077 1188 1197 1090 1206 1199  
CCSD(T)         1105             1092 1026 1092 1111 1037 1092 1110  
CCSD(T)=FULL         1113             1098 1034 1128 1131 1045 1144 1132  
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 1343 1425 1337 1415 1360 1359     1441
density functional B3LYP 1061 1133 1059 1129 1092 1091     1194
PBEPBE                 1171
Moller Plesset perturbation MP2 986 863 1678 987 982 981     1076
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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