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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-374.574196
Energy at 298.15K-374.576223
Nuclear repulsion energy 
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 HF/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' 3456 3119 8.45      
2 A' 2043 1844 100.94      
3 A' 1530 1381 154.85      
4 A' 1415 1277 199.19      
5 A' 1282 1158 184.67      
6 A' 1032 932 78.41      
7 A' 678 612 3.54      
8 A' 525 474 2.68      
9 A' 250 226 6.09      
10 A" 913 824 33.64      
11 A" 657 593 2.62      
12 A" 344 310 8.31      

Unscaled Zero Point Vibrational Energy (zpe) 7062.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 6374.8 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 HF/6-31G**
ABC
0.36432 0.13189 0.09684

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
C2 -0.698 -0.677 0.000
F3 1.297 0.494 0.000
F4 -0.545 1.608 0.000
F5 -0.090 -1.857 0.000
H6 -1.766 -0.696 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.30411.29841.30302.28352.0911
C21.30412.31272.29031.32721.0682
F31.29842.31272.15262.72963.2852
F41.30302.29032.15263.49492.6069
F52.28351.32722.72963.49492.0389
H62.09111.06823.28522.60692.0389

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.413 C1 C2 H6 123.326
C2 C1 F3 125.404 C2 C1 F4 122.918
F3 C1 F4 111.678 F5 C2 H6 116.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.693      
2 C 0.132      
3 F -0.317      
4 F -0.325      
5 F -0.357      
6 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.412 0.259 0.000 1.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.112 1.215 0.000
y 1.215 -29.097 0.000
z 0.000 0.000 -25.264
Traceless
 xyz
x 3.068 1.215 0.000
y 1.215 -4.409 0.000
z 0.000 0.000 1.341
Polar
3z2-r22.682
x2-y24.984
xy1.215
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.246 0.693 0.000
y 0.693 4.029 0.000
z 0.000 0.000 1.785


<r2> (average value of r2) Å2
<r2> 101.080
(<r2>)1/2 10.054