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All results from a given calculation for CH4 (Methane)

using model chemistry: CID/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CID/CEP-121G
 hartrees
Energy at 0K-7.913947
Energy at 298.15K-7.916970
HF Energy-7.801186
Nuclear repulsion energy9.443755
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 CID/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2938 2714 0.00      
2 E 1547 1429 0.00      
2 E 1547 1429 0.00      
3 T2 3077 2843 47.07      
3 T2 3077 2843 47.07      
3 T2 3077 2843 47.07      
4 T2 1396 1290 18.67      
4 T2 1396 1290 18.67      
4 T2 1396 1290 18.67      

Unscaled Zero Point Vibrational Energy (zpe) 9725.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8986.5 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 CID/CEP-121G
ABC
5.16100 5.16100 5.16100

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.636 0.636 0.636
H3 -0.636 -0.636 0.636
H4 -0.636 0.636 -0.636
H5 0.636 -0.636 -0.636

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10241.10241.10241.1024
H21.10241.80031.80031.8003
H31.10241.80031.80031.8003
H41.10241.80031.80031.8003
H51.10241.80031.80031.8003

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