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Calculated Frequencies for Ne2 (Neon diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/Ne2/c1-2 INChIKey=AOYLJFJXTMPVQU-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
semi-empirical PM6 9
composite G2 78
G3 78
G3B3 152
G4 171
CBS-Q 56

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 6 14i1 14i1 dnf 78 78 27 47 47 113   16 48 31 16 8 7 7 20
density functional LSDA 19 28 28 177 195 195 95 146 146 205     171 110   101 92    
BLYP 36 44 44 dnf 160 160 22 88 88 182     dnf 75          
B1B95 10 dnf dnf 299 266 266 11 176 176 229     262 144   102 63    
B3LYP 31 40 40 133 152 152 41 87 87 171   44 121 75 45 26 42 29  
B3LYPultrafine         132                       11i1    
B3PW91 7 30 30 12i1 57 57 15 32 32 135     15 25          
mPW1PW91 26 20 20 98 121 121 14 70 70 141     80 66   33 34    
M06-2X 49 159 228 136 90 90 141 145 145 128 53R   149 61   142 106    
PBEPBE 32 22 22 126 144 144 42 111 111 169     122 75   46 51    
HSEh1PBE 24 33 33 113 130 130   107 107 152     109 68   38 56    
TPSSh         145   55     146       90          
wB97X-D     89   46   58   85     50 58 45     48    
B97D3   49     100   35   87   43 47   82     31   34R
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 dnf 67 67 64 105 106 34 61 61 140   24 63 46 29 24 29 23  
MP2=FULL dnf 67 67 65 106 106 36 61 61 141     63 46 30 25 34 23  
MP3         101                            
MP3=FULL         102   37                        
MP4   65     105       61         46          
B2PLYP=FULLultrafine         133R               104R 63R     33    
Configuration interaction CID   dnf dnf dnf 99     57                      
CISD   dnf dnf   100     57                      
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         103 103 35 59 59 138     60 43   25 31    
QCISD(T)         104               61 45          
Coupled Cluster CCD   15i1 15i1 61 101 101 34 58 58 136     60 43   24 30    
CCSD         102               60 43          
CCSD(T)         104               61 45 28 26 33 26  
CCSD(T)=FULL         105               61 45 28 26   27  
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 20   22   29 29     16
density functional B3LYP 28   43   80 80     44
PBEPBE                 59
Moller Plesset perturbation MP2 26   29   37 37     27
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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