return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for NeH (neon hydrogen) 2Σ C∞v

19 07 18 15 43
InChI=1S/HNe/h1H INChIKey=LBMJGAHVDNLTQZ-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 10i1
composite G2 30
G3 30
G3B3 186
G4 4i1
CBS-Q 30

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 14 115 115 30 46 46 49 60 59 53   19 57 32 14 13 8 7 17
ROHF   114 114 30 32 30 49 60 59     19 57 31 14 13 8 7  
density functional LSDA 1195 453 453 298 297 286 151 151 248 288   159 291 235   122 178    
BLYP 1152 383 383 181 182 162 84 148 155 152   10 147 151          
B1B95 269     9     90 140 140 dnf   dnf   dnf   dnf dnf    
B3LYP 963 363 363 186 186 174 84 135 142 170   44 169 147 95 41 11 38  
B3LYPultrafine   dnf     dnf dnf 65 118       39 dnf 110   43 36    
B3PW91 32 216 216 13 10 10 82 82 85 26   7 106 7          
mPW1PW91 580 272 272 91 92 93 49 108 119 101   56 146 129   67 67    
M06-2X 115 dnf dnf dnf dnf dnf 120 dnf dnf dnf dnf dnf dnf dnf   16i1 20    
PBEPBE dnf dnf 371 244 243 239 79 114 106 236   115 dnf 125   79 132    
PBEPBEultrafine   dnf     173 166 85 159       87 157 104   81 94    
PBE1PBE 625 291 291 203 203 203 98 133 123 206   40 217 124   79 64    
HSEh1PBE 630 291 291 215 213 215   130 115 214   73 224 121   73 61    
TPSSh   275 275 179 179 182 109 122   181   66 208 117   90 54    
wB97X-D     223   76   91   55     35 91 39     19i1    
B97D3   172     104   80   89   dnf 71   74     27   11i1R
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 dnf dnf 64 dnf 52 84 85 74   25 85 59 52 38 51 47  
MP2=FULL dnf 157 157 60 65 70 52 85 86 75   25 87 61 51 40 64 46  
ROMP2 dnf 156 156 60 64 69 52 85 85 74   25 87 60   38      
MP3         dnf   52         24 79 53          
MP3=FULL         59   52         24 79 55          
MP4   151     64       86     dnf 87 62   49 60    
MP4=FULL   151     64       86       87 64   51 72    
B2PLYP dnf 328 328 169 170 168 77 96 91 169   34 172 125   33 39    
B2PLYP=FULL dnf 328 328 170 170 169 78 96 91 169   34 172 125   35 36    
B2PLYP=FULLultrafine         146R               142R 97R     50    
Configuration interaction CID         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     dnf dnf dnf dnf 52 82 83 72   24 84 58   51 57    
QCISD(T)         62   54         dnf 85 60   49 61    
QCISD(T)=FULL         62   55         dnf 85 61   51 69    
QCISD(TQ)         62                            
Coupled Cluster CCD   dnf dnf dnf 59 dnf 51 79 80 71   24 80 55   41 50    
CCSD                       24 83 57 50 44 57 41  
CCSD=FULL         dnf             24 84 59 50 52 69 40  
CCSD(T)         62             dnf 82 59 51 49 61 50  
CCSD(T)=FULL         62             dnf 85 61 52 51 70 51  
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 37   23   43 43     18
density functional B3LYP 127   88   139 140     80
PBEPBE                 138
Moller Plesset perturbation MP2 49   39   37 37     34
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.
Browse
PreviousNext