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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-636.515843
Energy at 298.15K-636.518030
HF Energy-635.823271
Nuclear repulsion energy143.429629
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/aug-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' 3254 3174        
2 A' 3231 3150        
3 A' 1683 1641        
4 A' 1329 1296        
5 A' 1221 1191        
6 A' 1039 1014        
7 A' 799 779        
8 A' 647 631        
9 A' 190 185        
10 A" 835 814        
11 A" 736 718        
12 A" 437 426        

Unscaled Zero Point Vibrational Energy (zpe) 7700.2 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 7509.2 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/aug-cc-pVDZ
ABC
0.53451 0.12085 0.09857

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.881 0.000
C2 1.267 0.426 0.000
Cl3 -1.392 -0.163 0.000
F4 1.569 -0.899 0.000
H5 -0.203 1.953 0.000
H6 2.146 1.075 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.34651.73982.37261.09182.1552
C21.34652.72391.35902.12051.0929
Cl31.73982.72393.05102.42723.7488
F42.37261.35903.05103.35832.0574
H51.09182.12052.42723.35832.5084
H62.15521.09293.74882.05742.5084

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 122.550 C1 C2 H6 123.799
C2 C1 Cl3 123.405 C2 C1 H5 120.473
Cl3 C1 H5 116.122 F4 C2 H6 113.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability