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

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-538.043600
Energy at 298.15K-538.047267
HF Energy-537.545869
Nuclear repulsion energy94.623136
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=FULL/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' 3218 3053 3.91      
2 A' 3148 2986 16.82      
3 A' 1518 1440 0.08      
4 A' 1487 1411 3.47      
5 A' 1334 1265 24.02      
6 A' 1117 1060 7.33      
7 A' 713 676 88.04      
8 A' 620 588 11.27      
9 A' 311 295 10.83      
10 A" 3337 3166 4.05      
11 A" 3217 3052 4.55      
12 A" 1298 1231 0.06      
13 A" 1109 1052 2.45      
14 A" 796 755 1.56      
15 A" 214 203 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 11718.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11116.2 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=FULL/6-311G**
ABC
1.10014 0.19363 0.17614

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.474 0.798 0.000
C2 0.000 0.854 0.000
Cl3 0.710 -0.817 0.000
H4 -2.006 0.643 0.929
H5 -2.006 0.643 -0.929
H6 0.391 1.343 -0.891
H7 0.391 1.343 0.891

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.47502.71591.08161.08162.13722.1372
C21.47501.81542.22092.22091.08871.0887
Cl32.71591.81543.22093.22092.35752.3575
H41.08162.22093.22091.85753.08972.4972
H51.08162.22093.22091.85752.49723.0897
H62.13721.08872.35753.08972.49721.7820
H72.13721.08872.35752.49723.08971.7820

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 110.840 C1 C2 H6 112.073
C1 C2 H7 112.073 C2 C1 H4 119.828
C2 C1 H5 119.828 Cl3 C2 H6 105.815
Cl3 C2 H7 105.815 H4 C1 H5 118.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability