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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-636.371829
Energy at 298.15K-636.374119
HF Energy-635.777169
Nuclear repulsion energy145.207555
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 MP3=FULL/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' 3318 3113 7.61      
2 A' 3287 3084 3.50      
3 A' 1788 1678 46.34      
4 A' 1418 1331 23.92      
5 A' 1304 1223 24.63      
6 A' 1123 1054 83.19      
7 A' 846 794 16.47      
8 A' 676 635 19.94      
9 A' 204 192 1.61      
10 A" 900 844 0.26      
11 A" 782 734 40.08      
12 A" 460 432 8.53      

Unscaled Zero Point Vibrational Energy (zpe) 8053.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7556.3 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 MP3=FULL/6-31G*
ABC
0.54707 0.12399 0.10108

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.871 0.000
C2 1.249 0.424 0.000
Cl3 -1.374 -0.167 0.000
F4 1.552 -0.882 0.000
H5 -0.210 1.932 0.000
H6 2.118 1.071 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32641.72262.34121.08082.1271
C21.32642.68911.34092.09751.0832
Cl31.72262.68913.01202.40013.7051
F42.34121.34093.01203.31942.0335
H51.08082.09752.40013.31942.4815
H62.12711.08323.70512.03352.4815

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.740 C1 C2 H6 123.640
C2 C1 Cl3 123.235 C2 C1 H5 120.887
Cl3 C1 H5 115.878 F4 C2 H6 113.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability