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All results from a given calculation for CH4 (Methane)

using model chemistry: CID/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 CID/6-31G**
 hartrees
Energy at 0K-40.377754
Energy at 298.15K-40.380780
HF Energy-40.201698
Nuclear repulsion energy13.495606
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 CID/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 3138 2900 0.00      
2 E 1629 1506 0.00      
2 E 1629 1506 0.00      
3 T2 3270 3022 27.04      
3 T2 3270 3022 27.04      
3 T2 3270 3022 27.04      
4 T2 1417 1310 10.03      
4 T2 1417 1310 10.03      
4 T2 1417 1310 10.03      

Unscaled Zero Point Vibrational Energy (zpe) 10229.4 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 9451.9 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 CID/6-31G**
ABC
5.32689 5.32689 5.32689

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.627 0.627 0.627
H3 -0.627 -0.627 0.627
H4 -0.627 0.627 -0.627
H5 0.627 -0.627 -0.627

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08511.08511.08511.0851
H21.08511.77201.77201.7720
H31.08511.77201.77201.7720
H41.08511.77201.77201.7720
H51.08511.77201.77201.7720

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