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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: HF/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 HF/Def2TZVPP
 hartrees
Energy at 0K-374.744087
Energy at 298.15K-374.746160
HF Energy-374.744087
Nuclear repulsion energy176.204733
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/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' 3420 3100 10.52      
2 A' 2013 1824 114.32      
3 A' 1518 1376 155.56      
4 A' 1406 1275 214.58      
5 A' 1282 1162 207.69      
6 A' 1033 937 77.16      
7 A' 689 624 3.79      
8 A' 536 485 2.28      
9 A' 256 232 5.27      
10 A" 917 831 39.88      
11 A" 678 615 0.01      
12 A" 349 317 5.69      

Unscaled Zero Point Vibrational Energy (zpe) 7048.4 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 6388.7 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/Def2TZVPP
ABC
0.36937 0.13247 0.09750

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 -0.704 -0.669 0.000
F3 1.293 0.480 0.000
F4 -0.518 1.609 0.000
F5 -0.109 -1.847 0.000
H6 -1.770 -0.690 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.29801.29461.29522.27152.0897
C21.29802.30412.28521.31981.0662
F31.29462.30412.13412.71753.2788
F41.29522.28522.13413.48012.6170
F52.27151.31982.71753.48012.0241
H62.08971.06623.27882.61702.0241

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.395 C1 C2 H6 123.945
C2 C1 F3 125.433 C2 C1 F4 123.582
F3 C1 F4 110.985 F5 C2 H6 115.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.459      
2 C 0.143      
3 F -0.221      
4 F -0.228      
5 F -0.251      
6 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.362 0.213 0.000 1.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.491 1.367 0.000
y 1.367 -29.336 0.000
z 0.000 0.000 -25.672
Traceless
 xyz
x 3.012 1.367 0.000
y 1.367 -4.254 0.000
z 0.000 0.000 1.241
Polar
3z2-r22.483
x2-y24.844
xy1.367
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.641 0.614 0.000
y 0.614 4.413 0.000
z 0.000 0.000 2.561


<r2> (average value of r2) Å2
<r2> 100.710
(<r2>)1/2 10.035