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All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-499.418084
Energy at 298.15K-499.421077
HF Energy-499.097839
Nuclear repulsion energy51.457132
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 MP3=FULL/6-31G**
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 3184 3184 22.93      
2 A1 1468 1468 19.27      
3 A1 783 783 22.25      
4 E 3293 3293 8.30      
4 E 3293 3293 8.30      
5 E 1550 1550 4.38      
5 E 1550 1550 4.38      
6 E 1081 1081 2.82      
6 E 1081 1081 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 8641.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8641.4 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 MP3=FULL/6-31G**
ABC
5.31681 0.44560 0.44560

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.123
Cl2 0.000 0.000 0.656
H3 0.000 1.024 -1.473
H4 0.887 -0.512 -1.473
H5 -0.887 -0.512 -1.473

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 H5
C11.77911.08231.08231.0823
Cl21.77912.36282.36282.3628
H31.08232.36281.77371.7737
H41.08232.36281.77371.7737
H51.08232.36281.77371.7737

picture of Methyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 H3 108.879 Cl2 C1 H4 108.879
Cl2 C1 H5 108.879 H3 C1 H4 110.057
H3 C1 H5 110.057 H4 C1 H5 110.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability