return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-834.433397
Energy at 298.15K 
HF Energy-833.458084
Nuclear repulsion energy292.029001
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/6-31G*
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' 1849 1778        
2 A' 1372 1319        
3 A' 1243 1195        
4 A' 1074 1033        
5 A' 689 663        
6 A' 511 491        
7 A' 459 441        
8 A' 337 324        
9 A' 185 178        
10 A" 500 481        
11 A" 369 354        
12 A" 170 163        

Unscaled Zero Point Vibrational Energy (zpe) 4378.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4209.8 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/6-31G*
ABC
0.14729 0.07440 0.04943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.675 -0.681 0.000
C2 0.000 0.472 0.000
F3 -2.002 -0.745 0.000
F4 -0.095 -1.876 0.000
F5 -0.673 1.638 0.000
Cl6 1.705 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 Cl6
C11.33611.32851.32842.31842.7006
C21.33612.34302.34981.34601.7097
F31.32852.34302.21732.72803.9420
F41.32842.34982.21733.56063.0567
F52.31841.34602.72803.56062.5973
Cl62.70061.70973.94203.05672.5973

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 119.628 C1 C2 Cl6 124.461
C2 C1 F3 123.120 C2 C1 F4 123.747
F3 C1 F4 113.134 F5 C2 Cl6 115.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability