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All results from a given calculation for CH4 (Methane)

using model chemistry: MP4=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-40.482182
Energy at 298.15K-40.485196
HF Energy-40.216309
Nuclear repulsion energy13.494186
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=FULL/aug-cc-pVQZ
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 3043 3043        
2 E 1575 1575        
2 E 1575 1575        
3 T2 3170 3170        
3 T2 3170 3170        
3 T2 3170 3170        
4 T2 1347 1347        
4 T2 1347 1347        
4 T2 1347 1347        

Unscaled Zero Point Vibrational Energy (zpe) 9872.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9872.0 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=FULL/aug-cc-pVQZ
ABC
5.32039 5.32039 5.32039

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVQZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.627 0.627 0.627
H3 -0.627 -0.627 0.627
H4 -0.627 0.627 -0.627
H5 0.627 -0.627 -0.627

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08581.08581.08581.0858
H21.08581.77311.77311.7731
H31.08581.77311.77311.7731
H41.08581.77311.77311.7731
H51.08581.77311.77311.7731

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