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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-538.307095
Energy at 298.15K-538.312538
HF Energy-538.079038
Nuclear repulsion energy99.826416
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3156 3019 30.58      
2 A' 3142 3007 2.32      
3 A' 3068 2936 14.49      
4 A' 1573 1505 4.95      
5 A' 1560 1493 2.22      
6 A' 1497 1432 6.22      
7 A' 1373 1314 45.46      
8 A' 1124 1076 1.45      
9 A' 1024 979 17.79      
10 A' 619 593 27.28      
11 A' 326 312 3.20      
12 A" 3222 3083 15.23      
13 A" 3172 3035 10.43      
14 A" 1558 1491 7.74      
15 A" 1329 1272 0.75      
16 A" 1109 1061 0.00      
17 A" 820 784 3.81      
18 A" 265 254 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 14969.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 14322.4 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 MP2/6-31G
ABC
1.01477 0.17017 0.15430

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.521 0.730 0.000
C2 0.000 0.864 0.000
H3 1.972 1.734 0.000
H4 1.870 0.192 0.890
H5 1.870 0.192 -0.890
Cl6 -0.828 -0.847 0.000
H7 -0.381 1.360 0.896
H8 -0.381 1.360 -0.896

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 Cl6 H7 H8
C11.52681.10021.09661.09662.82922.19442.1944
C21.52682.15512.17692.17691.90071.09221.0922
H31.10022.15511.78261.78263.80772.54512.5451
H41.09662.17691.78261.77943.02492.53553.1010
H51.09662.17691.78261.77943.02493.10102.5355
Cl62.82921.90073.80773.02493.02492.42302.4230
H72.19441.09222.54512.53553.10102.42301.7912
H82.19441.09222.54513.10102.53552.42301.7912

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 110.795 C1 C2 H7 112.781
C1 C2 H8 112.781 C2 C1 H3 109.165
C2 C1 H4 111.099 C2 C1 H5 111.099
H3 C1 H4 108.474 H3 C1 H5 108.474
H4 C1 H5 108.455 Cl6 C2 H7 104.871
Cl6 C2 H8 104.871 H7 C2 H8 110.161
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability