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All results from a given calculation for CH4 (Methane)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-40.372943
Energy at 298.15K-40.375961
HF Energy-40.202375
Nuclear repulsion energy13.399899
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 MP4/6-311G*
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 3028 2904        
2 E 1583 1518        
2 E 1583 1518        
3 T2 3153 3024        
3 T2 3153 3024        
3 T2 3153 3024        
4 T2 1373 1317        
4 T2 1373 1316        
4 T2 1373 1316        

Unscaled Zero Point Vibrational Energy (zpe) 9885.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 9479.8 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 MP4/6-311G*
ABC
5.24630 5.24630 5.24630

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.631 0.631 0.631
H3 -0.631 -0.631 0.631
H4 -0.631 0.631 -0.631
H5 0.631 -0.631 -0.631

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09341.09341.09341.0934
H21.09341.78561.78561.7856
H31.09341.78561.78561.7856
H41.09341.78561.78561.7856
H51.09341.78561.78561.7856

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