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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-537.913106
Energy at 298.15K-537.916738
HF Energy-537.499127
Nuclear repulsion energy93.943168
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 MP4/6-31G*
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' 3200 3055        
2 A' 3121 2980        
3 A' 1540 1470        
4 A' 1507 1439        
5 A' 1318 1258        
6 A' 1113 1063        
7 A' 688 657        
8 A' 605 577        
9 A' 314 299        
10 A" 3308 3159        
11 A" 3186 3042        
12 A" 1298 1239        
13 A" 1104 1054        
14 A" 798 762        
15 A" 218 208        

Unscaled Zero Point Vibrational Energy (zpe) 11658.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11131.5 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 MP4/6-31G*
ABC
1.09417 0.19018 0.17318

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.477 0.817 0.000
C2 0.000 0.861 0.000
Cl3 0.712 -0.829 0.000
H4 -2.017 0.668 0.931
H5 -2.017 0.668 -0.931
H6 0.401 1.348 -0.893
H7 0.401 1.348 0.893

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.47802.73891.08601.08602.14662.1466
C21.47801.83442.22962.22961.09331.0933
Cl32.73891.83443.24863.24862.37372.3737
H41.08602.22963.24861.86153.10392.5117
H51.08602.22963.24861.86152.51173.1039
H62.14661.09332.37373.10392.51171.7865
H72.14661.09332.37372.51173.10391.7865

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 111.095 C1 C2 H6 112.334
C1 C2 H7 112.334 C2 C1 H4 120.041
C2 C1 H5 120.041 Cl3 C2 H6 105.532
Cl3 C2 H7 105.532 H4 C1 H5 117.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability