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

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-636.780605
Energy at 298.15K-636.782870
HF Energy-635.884868
Nuclear repulsion energy145.370199
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 MP4=FULL/cc-pVTZ
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' 3271 3150        
2 A' 3234 3114        
3 A' 1710 1646        
4 A' 1371 1320        
5 A' 1268 1221        
6 A' 1084 1043        
7 A' 819 788        
8 A' 663 639        
9 A' 195 188        
10 A" 888 855        
11 A" 766 738        
12 A" 456 439        

Unscaled Zero Point Vibrational Energy (zpe) 7861.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7570.2 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 MP4=FULL/cc-pVTZ
ABC
0.55233 0.12360 0.10100

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.868 0.000
C2 1.250 0.418 0.000
Cl3 -1.377 -0.164 0.000
F4 1.555 -0.880 0.000
H5 -0.195 1.923 0.000
H6 2.106 1.069 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32831.72062.33981.07292.1159
C21.32832.69021.33372.08641.0759
Cl31.72062.69023.01782.39833.6948
F42.33981.33373.01783.30482.0260
H51.07292.08642.39833.30482.4547
H62.11591.07593.69482.02602.4547

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 123.031 C1 C2 H6 122.949
C2 C1 Cl3 123.336 C2 C1 H5 120.285
Cl3 C1 H5 116.378 F4 C2 H6 114.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability