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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-40.355919
Energy at 298.15K-40.358939
HF Energy-40.194859
Nuclear repulsion energy13.381807
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 CCSD(T)/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 3054 2939        
2 E 1597 1537        
2 E 1597 1537        
3 T2 3175 3055        
3 T2 3175 3055        
3 T2 3175 3055        
4 T2 1395 1342        
4 T2 1395 1342        
4 T2 1395 1342        

Unscaled Zero Point Vibrational Energy (zpe) 9979.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9601.2 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 CCSD(T)/6-31G*
ABC
5.23215 5.23215 5.23215

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.632 0.632 0.632
H3 -0.632 -0.632 0.632
H4 -0.632 0.632 -0.632
H5 0.632 -0.632 -0.632

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09491.09491.09491.0949
H21.09491.78801.78801.7880
H31.09491.78801.78801.7880
H41.09491.78801.78801.7880
H51.09491.78801.78801.7880

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