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All results from a given calculation for CH4 (Methane)

using model chemistry: CCD/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 CCD/CEP-31G
 hartrees
Energy at 0K-7.905653
Energy at 298.15K-7.908668
HF Energy-7.796566
Nuclear repulsion energy9.336141
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 CCD/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 2970 2801 0.00      
2 E 1524 1437 0.00      
2 E 1524 1437 0.00      
3 T2 3099 2923 70.83      
3 T2 3099 2923 70.83      
3 T2 3099 2923 70.83      
4 T2 1375 1296 20.00      
4 T2 1375 1296 20.00      
4 T2 1375 1296 20.00      

Unscaled Zero Point Vibrational Energy (zpe) 9719.2 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 9166.2 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 CCD/CEP-31G
ABC
5.04405 5.04405 5.04405

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.644 0.644 0.644
H3 -0.644 -0.644 0.644
H4 -0.644 0.644 -0.644
H5 0.644 -0.644 -0.644

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.11511.11511.11511.1151
H21.11511.82101.82101.8210
H31.11511.82101.82101.8210
H41.11511.82101.82101.8210
H51.11511.82101.82101.8210

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