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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(T)/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(T)/3-21G*
 hartrees
Energy at 0K-40.096225
Energy at 298.15K-40.099253
HF Energy-39.976293
Nuclear repulsion energy13.341813
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(T)/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 3011 2871        
2 E 1634 1559        
2 E 1634 1558        
3 T2 3110 2966        
3 T2 3110 2966        
3 T2 3110 2966        
4 T2 1428 1362        
4 T2 1428 1362        
4 T2 1428 1362        

Unscaled Zero Point Vibrational Energy (zpe) 9946.8 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9486.2 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(T)/3-21G*
ABC
5.20091 5.20091 5.20091

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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
C11.09821.09821.09821.0982
H21.09821.79341.79341.7934
H31.09821.79341.79341.7934
H41.09821.79341.79341.7934
H51.09821.79341.79341.7934

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