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Calculated Frequencies for BeS (beryllium sulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/Be.S INChIKey=FQDSYGKTHDFFCM-UHFFFAOYSA-N


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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 1092
composite G4 1006
molecular mechanics DREIDING 1532

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 1378 1030 1056 1017 1069 1069 1067 1066 1065 1066 1066 1053 1063 1065 1067   1063 1065 1067 1063
density functional LSDA 1226 997 1004 984 1011 1011 1010 1014 1014 1009     1000 1012   998        
BLYP   960 969 944 971 971 969 972 972 969     963     960        
B1B95 1242   1015 980 1025 1018 1017 1021 1021 1016     1008 1024   1010        
B3LYP 1230 991 1003 976 1009 1009 1007 1009 1009 1006 1010 994 1000 1010 1012   1008 1011 1011  
B3LYPultrafine         1008                       1008      
B3PW91   996 1009 984 1017 1017 1017 1018 1018 1015           1005        
mPW1PW91 1270 1003 1017 991 1026 1026 1025 1026 1026 1023       1024   1014        
M06-2X     990   1004           1033R                  
PBEPBE   970 980 957 986 986 985 986 986 983 987   976 986   974     988  
PBEPBEultrafine         985                              
PBE1PBE         1027                              
HSEh1PBE   1001     1023   1022             1022            
TPSSh         1005   1005     1003       1005            
wB97X-D     1021   1042   1040   1042     1025 1040 1041     1039      
B97D3   951     968   966   967   967 956   967     966     968R
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   962 988 956 1024 1024 1020 1009 1009 1001   983 991 995 1001 975 990 1000 997  
MP2=FULL   962     1028 1028 1024 1010 1010           1015 976     1010  
MP3         1057                              
MP3=FULL         1061   1057                          
MP4         962     951           946            
B2PLYP         1005                 996            
B2PLYP=FULLultrafine         1006R               988R 1000R     999      
Configuration interaction CID         1055     1043                        
CISD         1039                              
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   917     1001 1001 999 990 990       976 995         998  
QCISD(T)         984     970                        
Coupled Cluster CCD         1044     1031         1014              
CCSD         1029     1017                        
CCSD(T)   933     999 999 997 985 985   978   967 980   956 976   981  
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 1002 1058 995 1052 1004 1071     1058
density functional B1B95 3739                
B3LYP 947 991 943 983 950 1025     1000
PBEPBE                 977
Moller Plesset perturbation MP2 927 974 927 987 941 1013     978
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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