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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-40.460538
Energy at 298.15K-40.463556
HF Energy-40.213637
Nuclear repulsion energy13.471750
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)=FULL/aug-cc-pVTZ
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 3045 3045        
2 E 1584 1584        
2 E 1584 1584        
3 T2 3147 3147        
3 T2 3147 3147        
3 T2 3147 3147        
4 T2 1356 1356        
4 T2 1356 1356        
4 T2 1356 1356        

Unscaled Zero Point Vibrational Energy (zpe) 9860.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9860.3 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)=FULL/aug-cc-pVTZ
ABC
5.30271 5.30271 5.30271

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.628 0.628 0.628
H3 -0.628 -0.628 0.628
H4 -0.628 0.628 -0.628
H5 0.628 -0.628 -0.628

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08761.08761.08761.0876
H21.08761.77611.77611.7761
H31.08761.77611.77611.7761
H41.08761.77611.77611.7761
H51.08761.77611.77611.7761

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