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All results from a given calculation for C2ClF3 (Ethene, chlorotrifluoro-)

using model chemistry: MP4/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-834.968461
Energy at 298.15K 
HF Energy-833.659165
Nuclear repulsion energy293.582107
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/Def2TZVPP
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' 1823 1823        
2 A' 1346 1346        
3 A' 1223 1223        
4 A' 1066 1066        
5 A' 693 693        
6 A' 516 516        
7 A' 462 462        
8 A' 338 338        
9 A' 186 186        
10 A" 540 540        
11 A" 373 373        
12 A" 170 170        

Unscaled Zero Point Vibrational Energy (zpe) 4368.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4368.0 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/Def2TZVPP
ABC
0.14916 0.07500 0.04991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.677 -0.674 0.000
C2 0.000 0.475 0.000
F3 -1.994 -0.741 0.000
F4 -0.110 -1.863 0.000
F5 -0.655 1.639 0.000
Cl6 1.700 0.581 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 Cl6
C11.33391.31841.31732.31302.6877
C21.33392.33582.34061.33561.7029
F31.31842.33582.19262.73093.9231
F41.31732.34062.19263.54403.0405
F52.31301.33562.73093.54402.5819
Cl62.68771.70293.92313.04052.5819

picture of Ethene, chlorotrifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.100 C1 C2 Cl6 124.064
C2 C1 F3 123.446 C2 C1 F4 123.971
F3 C1 F4 112.583 F5 C2 Cl6 115.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability