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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-636.394800
Energy at 298.15K-636.397069
HF Energy-635.810317
Nuclear repulsion energy144.394331
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/cc-pVDZ
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' 3293 3137 7.80      
2 A' 3266 3111 4.50      
3 A' 1733 1650 59.17      
4 A' 1369 1304 24.60      
5 A' 1266 1206 34.49      
6 A' 1091 1039 78.71      
7 A' 830 791 17.07      
8 A' 670 639 19.66      
9 A' 195 186 1.34      
10 A" 886 844 0.18      
11 A" 763 727 36.97      
12 A" 458 436 8.53      

Unscaled Zero Point Vibrational Energy (zpe) 7910.2 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 7534.4 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/cc-pVDZ
ABC
0.54586 0.12187 0.09963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.874 0.000
C2 1.258 0.409 0.000
Cl3 -1.386 -0.158 0.000
F4 1.564 -0.893 0.000
H5 -0.189 1.949 0.000
H6 2.125 1.075 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.34171.72812.36001.09112.1348
C21.34172.70461.33752.11351.0932
Cl31.72812.70463.04032.42283.7216
F42.36001.33753.04033.33922.0467
H51.09112.11352.42283.33922.4741
H62.13481.09323.72162.04672.4741

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 123.495 C1 C2 H6 122.175
C2 C1 Cl3 123.039 C2 C1 H5 120.282
Cl3 C1 H5 116.679 F4 C2 H6 114.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability