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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(TQ)/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 QCISD(TQ)/6-31G
 hartrees
Energy at 0K-40.300287
Energy at 298.15K-40.303311
HF Energy-40.179670
Nuclear repulsion energy13.309533
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(TQ)/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 2999 2999        
2 E 1588 1588        
2 E 1588 1588        
3 T2 3116 3116        
3 T2 3116 3116        
3 T2 3116 3116        
4 T2 1416 1416        
4 T2 1416 1416        
4 T2 1416 1416        

Unscaled Zero Point Vibrational Energy (zpe) 9884.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9884.1 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(TQ)/6-31G
ABC
5.17579 5.17579 5.17579

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.636 0.636 0.636
H3 -0.636 -0.636 0.636
H4 -0.636 0.636 -0.636
H5 0.636 -0.636 -0.636

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10091.10091.10091.1009
H21.10091.79771.79771.7977
H31.10091.79771.79771.7977
H41.10091.79771.79771.7977
H51.10091.79771.79771.7977

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