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All results from a given calculation for CH4 (Methane)

using model chemistry: MP4=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-40.299458
Energy at 298.15K-40.302483
HF Energy-40.179793
Nuclear repulsion energy13.325646
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=FULL/6-31G
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 3014 3014        
2 E 1595 1595        
2 E 1595 1595        
3 T2 3137 3137        
3 T2 3137 3137        
3 T2 3137 3137        
4 T2 1422 1422        
4 T2 1422 1422        
4 T2 1422 1422        

Unscaled Zero Point Vibrational Energy (zpe) 9940.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9940.0 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=FULL/6-31G
ABC
5.18833 5.18833 5.18833

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G

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
C11.09951.09951.09951.0995
H21.09951.79551.79551.7955
H31.09951.79551.79551.7955
H41.09951.79551.79551.7955
H51.09951.79551.79551.7955

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