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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-40.381083
Energy at 298.15K-40.384095
HF Energy-40.203130
Nuclear repulsion energy13.311273
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3035 3035 0.00      
2 E 1572 1572 0.00      
2 E 1572 1572 0.00      
3 T2 3196 3196 16.77      
3 T2 3196 3196 16.77      
3 T2 3196 3196 16.77      
4 T2 1318 1318 9.23      
4 T2 1318 1318 9.23      
4 T2 1318 1318 9.23      

Unscaled Zero Point Vibrational Energy (zpe) 9860.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9860.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/Sadlej_pVTZ
ABC
5.18237 5.18237 5.18237

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.635 0.635 0.635
H3 -0.635 -0.635 0.635
H4 -0.635 0.635 -0.635
H5 0.635 -0.635 -0.635

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10021.10021.10021.1002
H21.10021.79661.79661.7966
H31.10021.79661.79661.7966
H41.10021.79661.79661.7966
H51.10021.79661.79661.7966

picture of Methane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 109.471 H2 C1 H4 109.471
H2 C1 H5 109.471 H3 C1 H4 109.471
H3 C1 H5 109.471 H4 C1 H5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability