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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-40.094489
Energy at 298.15K-40.097518
HF Energy-39.976307
Nuclear repulsion energy13.344107
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/3-21G
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 3021 2928 0.00      
2 E 1639 1588 0.00      
2 E 1639 1588 0.00      
3 T2 3119 3023 26.41      
3 T2 3119 3023 26.41      
3 T2 3119 3023 26.41      
4 T2 1433 1389 16.56      
4 T2 1433 1389 16.56      
4 T2 1433 1389 16.56      

Unscaled Zero Point Vibrational Energy (zpe) 9976.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9669.2 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/3-21G
ABC
5.20797 5.20797 5.20797

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.634 0.634 0.634
H3 -0.634 -0.634 0.634
H4 -0.634 0.634 -0.634
H5 0.634 -0.634 -0.634

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09751.09751.09751.0975
H21.09751.79211.79211.7921
H31.09751.79211.79211.7921
H41.09751.79211.79211.7921
H51.09751.79211.79211.7921

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