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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-376.223513
Energy at 298.15K-376.225119
HF Energy-376.223513
Nuclear repulsion energy170.623246
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 BLYP/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' 3179 3153 6.99      
2 A' 1765 1750 56.51      
3 A' 1337 1326 79.83      
4 A' 1238 1228 180.10      
5 A' 1140 1131 132.12      
6 A' 903 896 50.82      
7 A' 595 590 2.54      
8 A' 461 458 1.39      
9 A' 220 218 3.60      
10 A" 723 718 25.19      
11 A" 512 508 1.33      
12 A" 292 289 2.96      

Unscaled Zero Point Vibrational Energy (zpe) 6182.4 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 6132.3 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 BLYP/6-31G*
ABC
0.34230 0.12515 0.09165

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.443 0.000
C2 -0.712 -0.694 0.000
F3 1.338 0.495 0.000
F4 -0.562 1.658 0.000
F5 -0.101 -1.905 0.000
H6 -1.802 -0.725 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.34101.33881.33922.34952.1472
C21.34102.36932.35671.35641.0905
F31.33882.36932.22812.79743.3683
F41.33922.35672.22813.59262.6862
F52.34951.35642.79743.59262.0703
H62.14721.09053.36832.68622.0703

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 121.153 C1 C2 H6 123.702
C2 C1 F3 124.284 C2 C1 F4 123.110
F3 C1 F4 112.607 F5 C2 H6 115.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.468      
2 C 0.046      
3 F -0.206      
4 F -0.215      
5 F -0.236      
6 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.048 0.195 0.000 1.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.912 0.849 0.000
y 0.849 -27.774 0.000
z 0.000 0.000 -25.284
Traceless
 xyz
x 2.617 0.849 0.000
y 0.849 -3.176 0.000
z 0.000 0.000 0.559
Polar
3z2-r21.118
x2-y23.862
xy0.849
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.669 0.562 0.000
y 0.562 4.563 0.000
z 0.000 0.000 1.837


<r2> (average value of r2) Å2
<r2> 105.539
(<r2>)1/2 10.273