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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(TQ)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-40.388043
Energy at 298.15K-40.391054
HF Energy-40.198305
Nuclear repulsion energy13.275373
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)/cc-pVDZ
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 3041 3041        
2 E 1549 1549        
2 E 1549 1549        
3 T2 3175 3175        
3 T2 3175 3175        
3 T2 3175 3175        
4 T2 1333 1333        
4 T2 1333 1333        
4 T2 1333 1333        

Unscaled Zero Point Vibrational Energy (zpe) 9830.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9830.7 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)/cc-pVDZ
ABC
5.14926 5.14926 5.14926

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

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
C11.10371.10371.10371.1037
H21.10371.80231.80231.8023
H31.10371.80231.80231.8023
H41.10371.80231.80231.8023
H51.10371.80231.80231.8023

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