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All results from a given calculation for CH3CH2Cl (Ethyl chloride)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.035196
HF Energy-0.035196
Nuclear repulsion energy60.205362
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
1.01934 0.18966 0.17014

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.486 0.605 0.000
C2 0.000 0.822 0.000
H3 2.025 1.561 0.000
H4 1.813 0.041 0.884
H5 1.813 0.041 -0.884
Cl6 -0.817 -0.763 0.000
H7 -0.338 1.382 0.889
H8 -0.338 1.382 -0.889

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 Cl6 H7 H8
C11.50231.09771.09801.09802.67902.17312.1731
C21.50232.15562.16272.16271.78301.10391.1039
H31.09772.15561.77111.77113.67132.53082.5308
H41.09802.16271.77111.76862.88892.53393.0930
H51.09802.16271.77111.76862.88893.09302.5339
Cl62.67901.78303.67132.88892.88892.37062.3706
H72.17311.10392.53082.53393.09302.37061.7789
H82.17311.10392.53083.09302.53392.37061.7789

picture of Ethyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 108.965 C1 C2 H7 112.087
C1 C2 H8 112.087 C2 C1 H3 111.053
C2 C1 H4 111.605 C2 C1 H5 111.605
H3 C1 H4 107.532 H3 C1 H5 107.532
H4 C1 H5 107.296 Cl6 C2 H7 108.090
Cl6 C2 H8 108.090 H7 C2 H8 107.367
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability