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All results from a given calculation for CH4 (Methane)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-40.094416
Energy at 298.15K-40.097445
HF Energy-39.976388
Nuclear repulsion energy13.357234
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 MP4/3-21G
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 3029 2938        
2 E 1641 1591        
2 E 1641 1591        
3 T2 3132 3037        
3 T2 3132 3037        
3 T2 3132 3037        
4 T2 1435 1392        
4 T2 1435 1392        
4 T2 1435 1392        

Unscaled Zero Point Vibrational Energy (zpe) 10006.2 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9704.0 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 MP4/3-21G
ABC
5.21294 5.21294 5.21294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.633 0.633 0.633
H3 -0.633 -0.633 0.633
H4 -0.633 0.633 -0.633
H5 0.633 -0.633 -0.633

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09691.09691.09691.0969
H21.09691.79131.79131.7913
H31.09691.79131.79131.7913
H41.09691.79131.79131.7913
H51.09691.79131.79131.7913

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability