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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-40.374177
Energy at 298.15K-40.377195
HF Energy-40.202339
Nuclear repulsion energy13.391801
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 QCISD(T)/6-311G*
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 3019 2907        
2 E 1580 1521        
2 E 1580 1521        
3 T2 3139 3022        
3 T2 3139 3022        
3 T2 3139 3022        
4 T2 1372 1321        
4 T2 1372 1321        
4 T2 1372 1321        

Unscaled Zero Point Vibrational Energy (zpe) 9855.7 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 9489.1 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 QCISD(T)/6-311G*
ABC
5.23996 5.23996 5.23996

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

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
C11.09411.09411.09411.0941
H21.09411.78671.78671.7867
H31.09411.78671.78671.7867
H41.09411.78671.78671.7867
H51.09411.78671.78671.7867

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability