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All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-535.128100
Energy at 298.15K-535.131747
HF Energy-534.885111
Nuclear repulsion energy90.621443
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 MP4/3-21G
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' 3159 3063        
2 A' 3125 3031        
3 A' 1556 1509        
4 A' 1530 1484        
5 A' 1246 1208        
6 A' 1057 1025        
7 A' 678 657        
8 A' 520 504        
9 A' 298 289        
10 A" 3267 3169        
11 A" 3198 3101        
12 A" 1297 1258        
13 A" 1059 1027        
14 A" 805 781        
15 A" 287 278        

Unscaled Zero Point Vibrational Energy (zpe) 11540.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 11191.8 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 MP4/3-21G
ABC
1.02833 0.17545 0.15955

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.468 0.904 0.000
C2 0.000 0.957 0.000
Cl3 0.702 -0.909 0.000
H4 -2.008 0.770 0.933
H5 -2.008 0.770 -0.933
H6 0.444 1.372 -0.906
H7 0.444 1.372 0.906

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.46902.82761.08641.08642.16672.1667
C21.46901.99382.22242.22241.09091.0909
Cl32.82761.99383.32203.32202.46822.4682
H41.08642.22243.32201.86603.12362.5250
H51.08642.22243.32201.86602.52503.1236
H62.16671.09092.46823.12362.52501.8120
H72.16671.09092.46822.52503.12361.8120

picture of 2-chloroethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl3 108.535 C1 C2 H6 114.850
C1 C2 H7 114.850 C2 C1 H4 120.098
C2 C1 H5 120.098 Cl3 C2 H6 102.301
Cl3 C2 H7 102.301 H4 C1 H5 118.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability