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All results from a given calculation for CH4 (Methane)

using model chemistry: MP3/CEP-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 MP3/CEP-31G*
 hartrees
Energy at 0K-7.959446
Energy at 298.15K-7.962459
HF Energy-7.813064
Nuclear repulsion energy9.420422
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 MP3/CEP-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 3066 3066 0.00      
2 E 1553 1553 0.00      
2 E 1553 1553 0.00      
3 T2 3189 3189 43.06      
3 T2 3189 3189 43.06      
3 T2 3189 3189 43.06      
4 T2 1366 1366 18.33      
4 T2 1366 1366 18.33      
4 T2 1366 1366 18.33      

Unscaled Zero Point Vibrational Energy (zpe) 9919.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9919.6 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 MP3/CEP-31G*
ABC
5.13553 5.13553 5.13553

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.638 0.638 0.638
H3 -0.638 -0.638 0.638
H4 -0.638 0.638 -0.638
H5 0.638 -0.638 -0.638

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10521.10521.10521.1052
H21.10521.80471.80471.8047
H31.10521.80471.80471.8047
H41.10521.80471.80471.8047
H51.10521.80471.80471.8047

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