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All results from a given calculation for CH4 (Methane)

using model chemistry: CISD/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CISD/CEP-121G
 hartrees
Energy at 0K-7.914445
Energy at 298.15K-7.917467
HF Energy-7.801172
Nuclear repulsion energy9.442417
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 CISD/CEP-121G
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 2934 2705 0.00      
2 E 1547 1426 0.00      
2 E 1547 1426 0.00      
3 T2 3071 2831 48.73      
3 T2 3071 2831 48.73      
3 T2 3071 2831 48.73      
4 T2 1396 1287 18.04      
4 T2 1396 1287 18.04      
4 T2 1396 1287 18.04      

Unscaled Zero Point Vibrational Energy (zpe) 9713.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8954.3 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 CISD/CEP-121G
ABC
5.15954 5.15954 5.15954

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.637 0.637 0.637
H3 -0.637 -0.637 0.637
H4 -0.637 0.637 -0.637
H5 0.637 -0.637 -0.637

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10261.10261.10261.1026
H21.10261.80051.80051.8005
H31.10261.80051.80051.8005
H41.10261.80051.80051.8005
H51.10261.80051.80051.8005

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