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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD/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/6-31G**
 hartrees
Energy at 0K-40.386129
Energy at 298.15K-40.389153
HF Energy-40.201658
Nuclear repulsion energy13.463815
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/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 3103 2922 0.00      
2 E 1615 1520 0.00      
2 E 1615 1520 0.00      
3 T2 3233 3044 28.61      
3 T2 3233 3044 28.61      
3 T2 3233 3044 28.61      
4 T2 1404 1322 9.21      
4 T2 1404 1322 9.21      
4 T2 1404 1322 9.21      

Unscaled Zero Point Vibrational Energy (zpe) 10122.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9529.3 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/6-31G**
ABC
5.30182 5.30182 5.30182

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

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
C11.08771.08771.08771.0877
H21.08771.77621.77621.7762
H31.08771.77621.77621.7762
H41.08771.77621.77621.7762
H51.08771.77621.77621.7762

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