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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD/CEP-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/CEP-31G
 hartrees
Energy at 0K-7.905716
Energy at 298.15K-7.908730
HF Energy-7.796563
Nuclear repulsion energy9.335916
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/CEP-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 2965 2828 0.00      
2 E 1524 1453 0.00      
2 E 1524 1453 0.00      
3 T2 3092 2948 73.42      
3 T2 3092 2948 73.42      
3 T2 3092 2948 73.42      
4 T2 1374 1310 19.33      
4 T2 1374 1310 19.33      
4 T2 1374 1310 19.33      

Unscaled Zero Point Vibrational Energy (zpe) 9704.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9254.7 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/CEP-31G
ABC
5.04381 5.04381 5.04381

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.644 0.644 0.644
H3 -0.644 -0.644 0.644
H4 -0.644 0.644 -0.644
H5 0.644 -0.644 -0.644

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.11521.11521.11521.1152
H21.11521.82111.82111.8211
H31.11521.82111.82111.8211
H41.11521.82111.82111.8211
H51.11521.82111.82111.8211

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