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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-633.165081
Energy at 298.15K-633.167372
HF Energy-632.735656
Nuclear repulsion energy143.787233
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 MP2/3-21G*
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' 3300 3139 7.64      
2 A' 3261 3103 2.54      
3 A' 1712 1628 31.02      
4 A' 1439 1369 12.49      
5 A' 1319 1255 8.09      
6 A' 1089 1036 56.89      
7 A' 808 768 11.82      
8 A' 662 630 23.80      
9 A' 197 187 1.68      
10 A" 956 910 0.21      
11 A" 795 756 48.02      
12 A" 470 447 9.71      

Unscaled Zero Point Vibrational Energy (zpe) 8003.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7613.4 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 MP2/3-21G*
ABC
0.52133 0.12333 0.09973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.897 0.000
C2 1.249 0.433 0.000
Cl3 -1.377 -0.167 0.000
F4 1.558 -0.909 0.000
H5 -0.214 1.955 0.000
H6 2.111 1.087 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33191.74012.38491.07952.1191
C21.33192.69341.37752.11041.0818
Cl31.74012.69343.02702.41993.7062
F42.38491.37753.02703.36752.0713
H51.07952.11042.41993.36752.4810
H62.11911.08183.70622.07132.4810

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 123.329 C1 C2 H6 122.455
C2 C1 Cl3 121.945 C2 C1 H5 121.783
Cl3 C1 H5 116.272 F4 C2 H6 114.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability