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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.016090
HF Energy0.016090
Nuclear repulsion energy53.466953
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 PM6
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' 2779 2953 47.17      
2 A' 2718 2888 42.79      
3 A' 1326 1409 7.01      
4 A' 1296 1377 28.44      
5 A' 1235 1312 10.55      
6 A' 1201 1275 0.46      
7 A' 874 928 132.29      
8 A' 691 734 45.45      
9 A' 315 335 3.27      
10 A" 2739 2910 99.86      
11 A" 2654 2820 51.62      
12 A" 1110 1180 0.11      
13 A" 1002 1065 0.28      
14 A" 802 852 21.08      
15 A" 65i 69i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10339.0 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 10984.2 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 PM6
ABC
1.04803 0.20280 0.18213

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.452 0.719 0.000
C2 0.000 0.873 0.000
Cl3 0.701 -0.799 0.000
H4 -1.998 0.627 0.916
H5 -1.998 0.627 -0.916
H6 0.396 1.384 -0.900
H7 0.396 1.384 0.900

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.46022.63431.07051.07052.16012.1601
C21.46021.81262.21192.21191.10801.1080
Cl32.63431.81263.18703.18702.38052.3805
H41.07052.21193.18701.83213.09872.5107
H51.07052.21193.18701.83212.51073.0987
H62.16011.10802.38053.09872.51071.8002
H72.16011.10802.38052.51073.09871.8002

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 106.706 C1 C2 H6 113.805
C1 C2 H7 113.805 C2 C1 H4 121.092
C2 C1 H5 121.092 Cl3 C2 H6 106.686
Cl3 C2 H7 106.686 H4 C1 H5 117.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability