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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD=FULL/6-31+G**
 hartrees
Energy at 0K-40.392418
Energy at 298.15K-40.395440
HF Energy-40.202103
Nuclear repulsion energy13.471489
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 CCSD=FULL/6-31+G**
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 3099 3099 0.00      
2 E 1597 1597 0.00      
2 E 1597 1597 0.00      
3 T2 3228 3228 28.21      
3 T2 3228 3228 28.21      
3 T2 3228 3228 28.21      
4 T2 1399 1399 12.14      
4 T2 1399 1399 12.14      
4 T2 1399 1399 12.14      

Unscaled Zero Point Vibrational Energy (zpe) 10086.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10086.0 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 CCSD=FULL/6-31+G**
ABC
5.30787 5.30787 5.30787

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.628 0.628 0.628
H3 -0.628 -0.628 0.628
H4 -0.628 0.628 -0.628
H5 0.628 -0.628 -0.628

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08711.08711.08711.0871
H21.08711.77521.77521.7752
H31.08711.77521.77521.7752
H41.08711.77521.77521.7752
H51.08711.77521.77521.7752

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