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Calculated Frequencies for B2 (Boron diatomic) 3Σg D∞h

19 07 18 15 43
InChI=1S/B2/c1-2 INChIKey=ZOCHARZZJNPSEU-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 1320
PM3 611
PM6 1203
composite G2 970
G3 970
G3B3 1014
G3MP2 970
G4 1010
CBS-Q 966

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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1299 886 886 915 904 970 954 944 944 960 938 953 940 938 938 934 937 937 938 938 938 937 1396
ROHF   886 886 915 970 970 954 944 944     953 940 938 938 934 937 938       936  
density functional LSDA 1270 1030 1030 1036 1051 1051 1043 1044 1044 1049   1047 1040 1043   1038 1042   1041     1042  
BLYP 1201 973 973 982 998 998 988 991 991 997   994 987 994         994     991  
B1B95 1637 975 975 994 1375 1370 959 1004 1004 1011   1009 1353 1003   1002 1002   1003 1002 999 999  
B3LYP 1611 981 981 992 973 1014 1004 1004 1004 1012   1009 1002 1006 1005 999 1004 1005 1006 999 1004 1004  
B3LYPultrafine   981     1014 1014 1004 1004       1009 1001 1006   999 1004         1004  
B3PW91 1259 989 989 1003 1024 1024 1016 1014 1014 1020   1018 1013 1015         1015     1011  
mPW1PW91 1647 991 991 1005 1028 1028 1019 1017 1017 1023   1021 1016 1017   1013 1016   1017     1013  
M06-2X 1265 985 986 997 1029 1029 1021 1016 1016 1027 988R 1023 1019 1014   1015 1012         1012  
PBEPBE 1239 994 994 1005 1021 1021 1012 1013 1013 1018   1015 1011 1014   1009 1012   1014     1009  
PBEPBEultrafine   995     1021 1021 1012 1013       1015 1012 1014   1009 1013         1009  
PBE1PBE 1275 994 994 1008 1032 1032 1022 1020 1020 1027   1024 1019 1020   1016 1018         1016  
HSEh1PBE 1272 1292 993 1007 1032 1032   1019 1019 1026   1023 1018 1293   1016 1018         1016  
TPSSh   978 978 1002 1027 1026 1019 1012   1021   1017 1014 1016   1011 1013         1010  
wB97X-D     957   1007   998   991     998 998 994     1360            
B97D3   974     1018   1007   1011   1013 1015   1014     1014           1012R
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1355 1077 1077 1090 1353 1123 1108 1326 1087 1114   1102 1083 1096 1103 1078 1096 1103 1096 1081 1098 1097  
MP2=FULL 1356 1078 1078 1090 1125 1125 1111 1090 1090 1119   1104 1086 1121 1112 1082 1132 1112 1121 1083 1102 1102  
ROMP2 1359 1068 1068 1080 1120 1120 1105 1083 1083 1104   1097 1077 1088   1071           1089  
MP3         1095   1075         1065 1040 1056               1054  
MP3=FULL         1366   1356         1066 1042 1085               1058  
MP4   1032     1085       1039     1057 1030 1052   1022 1050   1300     1051  
MP4=FULL   1032     1088       1042       1033 1080   1026 1091         1058  
B2PLYP 1276 1016 1016 1029 1054 1054 1042 1035 1035 1048   1042 1032 1038   1029 1037         1037  
B2PLYP=FULL 1277 1016 1016 1029 1055 1055 1043 1036 1036 1050   1043 1033 1045   1030 1048         1038  
B2PLYP=FULLultrafine         1055R               1033R 1045R     1048            
Configuration interaction CID   1012 1012 1021 1066     1017                           1026  
CISD   1011 1011 1023 1064     1016                           1027  
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1005 1005 1016 1061 1061 1045 1012 1012 1042   1034 1003 1026   996 1024   1025     1026  
QCISD(T)         1069             1042 1012 1034   1005 1032         1034  
Coupled Cluster CCD   1015 1015 1022 1068 1068 1050 1017 1017 1047   1038 1008 1029   999 1026     1006 1030 1028  
CCSD         1067             1040 1009 1030 1036 1001 1028 1035       1030  
CCSD=FULL         1070             1042 1011 1059 1049 1005 1072 1049       1035  
CCSD(T)         1076           1275 1050 1019 1041 1048 1012 1037 1047 1041 1017 1043 1041  
CCSD(T)=FULL         1080             1053 1022 1071 1060 1016 1083 1060 1071 1019 1048 1046  
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 876 945 862 931 877 877     1400
density functional B1B95 973 1005              
B3LYP 937 971 920 954 959 956     1006
PBEPBE                 1011
Moller Plesset perturbation MP2 1027 1087 1017 1073 1041 1040     1338
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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