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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-537.957123
Energy at 298.15K-537.960788
HF Energy-537.545877
Nuclear repulsion energy94.538747
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 MP2/6-311G**
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' 3213 3053 3.99      
2 A' 3142 2986 16.97      
3 A' 1518 1443 0.06      
4 A' 1488 1414 3.29      
5 A' 1332 1265 24.45      
6 A' 1113 1058 7.41      
7 A' 710 675 89.51      
8 A' 619 588 10.45      
9 A' 310 295 10.87      
10 A" 3332 3166 4.21      
11 A" 3212 3052 4.68      
12 A" 1297 1232 0.06      
13 A" 1109 1054 2.43      
14 A" 796 756 1.49      
15 A" 215 205 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 11702.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 11119.4 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 MP2/6-311G**
ABC
1.09776 0.19329 0.17581

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.475 0.798 0.000
C2 0.000 0.855 0.000
Cl3 0.711 -0.817 0.000
H4 -2.008 0.643 0.929
H5 -2.008 0.643 -0.929
H6 0.391 1.344 -0.891
H7 0.391 1.344 0.891

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.47662.71851.08201.08202.13902.1390
C21.47661.81742.22242.22241.08911.0891
Cl32.71851.81743.22253.22252.35942.3594
H41.08202.22243.22251.85823.09172.4991
H51.08202.22243.22251.85822.49913.0917
H62.13901.08912.35943.09172.49911.7830
H72.13901.08912.35942.49913.09171.7830

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 110.815 C1 C2 H6 112.083
C1 C2 H7 112.083 C2 C1 H4 119.801
C2 C1 H5 119.801 Cl3 C2 H6 105.802
Cl3 C2 H7 105.802 H4 C1 H5 118.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability