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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-374.142970
Energy at 298.15K-374.144797
HF Energy-374.142970
Nuclear repulsion energy170.708635
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 wB97X-D/3-21G*
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' 3317 3143 4.38      
2 A' 1881 1782 54.61      
3 A' 1427 1353 71.37      
4 A' 1317 1248 121.92      
5 A' 1197 1135 112.94      
6 A' 939 890 41.10      
7 A' 614 582 2.25      
8 A' 473 449 2.70      
9 A' 232 220 5.29      
10 A" 887 841 43.30      
11 A" 609 578 0.89      
12 A" 313 297 7.06      

Unscaled Zero Point Vibrational Energy (zpe) 6603.6 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 6258.9 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 wB97X-D/3-21G*
ABC
0.34098 0.12511 0.09153

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 -0.705 -0.679 0.000
F3 1.343 0.491 0.000
F4 -0.562 1.655 0.000
F5 -0.113 -1.910 0.000
H6 -1.781 -0.666 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.31911.34381.34222.34852.0943
C21.31912.35842.33851.36531.0764
F31.34382.35842.23162.80813.3311
F41.34222.33852.23163.59282.6217
F52.34851.36532.80813.59282.0805
H62.09431.07643.33112.62172.0805

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 122.041 C1 C2 H6 121.582
C2 C1 F3 124.653 C2 C1 F4 122.974
F3 C1 F4 112.373 F5 C2 H6 116.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.549      
2 C 0.012      
3 F -0.269      
4 F -0.276      
5 F -0.275      
6 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.365 0.119 0.000 1.370
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.302 1.045 0.000
y 1.045 -29.224 0.000
z 0.000 0.000 -25.306
Traceless
 xyz
x 2.963 1.045 0.000
y 1.045 -4.420 0.000
z 0.000 0.000 1.457
Polar
3z2-r22.914
x2-y24.922
xy1.045
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.068 0.555 0.000
y 0.555 3.952 0.000
z 0.000 0.000 1.078


<r2> (average value of r2) Å2
<r2> 105.935
(<r2>)1/2 10.292