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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-537.915667
Energy at 298.15K-537.919285
HF Energy-537.499038
Nuclear repulsion energy93.828512
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 QCISD(T)/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' 3178 3049        
2 A' 3116 2989        
3 A' 1537 1474        
4 A' 1501 1440        
5 A' 1310 1256        
6 A' 1109 1064        
7 A' 677 649        
8 A' 593 569        
9 A' 311 298        
10 A" 3284 3151        
11 A" 3179 3049        
12 A" 1293 1240        
13 A" 1099 1054        
14 A" 796 763        
15 A" 221 212        

Unscaled Zero Point Vibrational Energy (zpe) 11601.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 11129.1 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 QCISD(T)/6-31G*
ABC
1.09094 0.18976 0.17279

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.476 0.819 0.000
C2 0.000 0.865 0.000
Cl3 0.711 -0.832 0.000
H4 -2.017 0.672 0.932
H5 -2.017 0.672 -0.932
H6 0.403 1.349 -0.894
H7 0.403 1.349 0.894

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.47722.74071.08731.08732.14712.1471
C21.47721.83982.23002.23001.09341.0934
Cl32.74071.83983.25113.25112.37692.3769
H41.08732.23003.25111.86393.10572.5125
H51.08732.23003.25111.86392.51253.1057
H62.14711.09342.37693.10572.51251.7882
H72.14711.09342.37692.51253.10571.7882

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 110.963 C1 C2 H6 112.435
C1 C2 H7 112.435 C2 C1 H4 120.057
C2 C1 H5 120.057 Cl3 C2 H6 105.415
Cl3 C2 H7 105.415 H4 C1 H5 117.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability