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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-636.721098
Energy at 298.15K-636.723324
HF Energy-635.887419
Nuclear repulsion energy144.963856
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 QCISD(T)/aug-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' 3243 3136        
2 A' 3215 3109        
3 A' 1696 1640        
4 A' 1352 1307        
5 A' 1249 1207        
6 A' 1072 1037        
7 A' 810 783        
8 A' 656 635        
9 A' 193 187        
10 A" 859 830        
11 A" 743 719        
12 A" 443 428        

Unscaled Zero Point Vibrational Energy (zpe) 7766.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7508.2 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 QCISD(T)/aug-cc-pVTZ
ABC
0.54735 0.12326 0.10060

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.872 0.000
C2 1.254 0.423 0.000
Cl3 -1.379 -0.168 0.000
F4 1.556 -0.881 0.000
H5 -0.201 1.932 0.000
H6 2.118 1.074 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33221.72692.34351.07922.1271
C21.33222.69821.33772.09691.0815
Cl31.72692.69823.01992.40773.7102
F42.34351.33773.01993.31652.0336
H51.07922.09692.40773.31652.4725
H62.12711.08153.71022.03362.4725

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 122.754 C1 C2 H6 123.254
C2 C1 Cl3 123.262 C2 C1 H5 120.459
Cl3 C1 H5 116.279 F4 C2 H6 113.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability