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Calculated Frequencies for LiMg (Lithium magnesium) 2Σ C∞v

19 07 18 15 43
InChI=1S/Li.Mg INChIKey=GCICAPWZNUIIDV-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 344
composite G2 95
G3 95
G3B3 179
G4 182
CBS-Q 95

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 505 104 143 77 95 95 98 103 103 100   dnf 98 103 104 98 103 104 103
ROHF   104 143 77 95 95 98 103 103     dnf 98 103 104 98 103 104  
density functional LSDA 481 236 236 212 212 212 212 216 216 215   207 214 216   214 216    
BLYP 468 204 215 177 179 179 180 185 185 182   165 182 185          
B1B95 481   195 175 176 176 176 179 179 177   160 179 177   dnf 178    
B3LYP 477 203 214 178 179 179 181 185 185 182   161 182 184 186 183 185 185  
B3LYPultrafine         181                       186    
B3PW91 482 209 219 191 192 192 192 195 195 193   174 193 194          
mPW1PW91 486 214 223 197 197 197 198 200 200 198   178 198 200   198 200    
M06-2X 475 227 206 199 195 195 197 195 195 196 194R 186 205 206   205 205    
PBEPBE 477 220 230 202 202 202 203 206 206 204   191 204 206   204 206    
PBE1PBE 487   225 199 199 199 200 202 202 200   181 200 202   200 202    
HSEh1PBE 485 214 223 199 199 199   202 202 200   182 201 202   201 202    
TPSSh         215   215     216       217          
wB97X-D     226   185   185   187     143 185 190     191    
B97D3   317     314   314   315   316 302   315     315   319R
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 512 83 152 dnf 109 109 112 120 121 126   dnf 118 134 142 117 134 141  
MP2=FULL 515 88 156 dnf 122 122 124 121 121 165   dnf 130 159 173 131 170 176  
ROMP2 503   138 29 105 105 107 109 109 115   dnf 112 120   110      
MP3         125                            
MP3=FULL         138   139                        
MP4   dnf     140       151         165          
B2PLYP=FULLultrafine         170R               173R 179R     182    
Configuration interaction CID   dnf 167 dnf 132     144                      
CISD   99 177 66 154     162                      
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   101 178 68 156 156 158 164 164 169   91 166 175   165 175    
QCISD(T)         164             96 172 183   171 183    
Coupled Cluster CCD   dnf 167 dnf 132 132 134 144 144 148   86 142 155   140 155    
CCSD         154               164 173          
CCSD(T)         162             95 171 182 185 170 182 185  
CCSD(T)=FULL         170             98 178 197 209 178 205 211  
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 31 64 81 102 112 85     91
density functional B3LYP 161 167 173 179 198 178     178
PBEPBE                 199
Moller Plesset perturbation MP2 dnf 61 dnf 120 58 dnf     99
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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