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All results from a given calculation for CH4 (Methane)

using model chemistry: QCISD(TQ)/6-311+G(3df,2pd)

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(TQ)/6-311+G(3df,2pd)
 hartrees
Energy at 0K-40.438317
Energy at 298.15K-40.441331
HF Energy-40.212808
Nuclear repulsion energy13.453453
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(TQ)/6-311+G(3df,2pd)
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 3029 3029        
2 E 1568 1568        
2 E 1568 1568        
3 T2 3149 3149        
3 T2 3149 3149        
3 T2 3149 3149        
4 T2 1346 1346        
4 T2 1346 1346        
4 T2 1346 1346        

Unscaled Zero Point Vibrational Energy (zpe) 9825.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9825.4 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(TQ)/6-311+G(3df,2pd)
ABC
5.28832 5.28832 5.28832

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-311+G(3df,2pd)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.629 0.629 0.629
H3 -0.629 -0.629 0.629
H4 -0.629 0.629 -0.629
H5 0.629 -0.629 -0.629

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08911.08911.08911.0891
H21.08911.77851.77851.7785
H31.08911.77851.77851.7785
H41.08911.77851.77851.7785
H51.08911.77851.77851.7785

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