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 C2HF3 (Trifluoroethylene)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-376.295246
Energy at 298.15K-376.297003
HF Energy-376.295246
Nuclear repulsion energy173.151263
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 TPSSh/6-31G(2df,p)
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' 3245 3132 7.18      
2 A' 1830 1766 66.20      
3 A' 1381 1332 106.37      
4 A' 1288 1243 180.92      
5 A' 1189 1148 122.53      
6 A' 944 911 50.05      
7 A' 622 600 2.99      
8 A' 481 464 1.60      
9 A' 217 209 3.71      
10 A" 766 739 27.60      
11 A" 575 555 1.07      
12 A" 310 299 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 6423.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 6198.3 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 TPSSh/6-31G(2df,p)
ABC
0.35474 0.12834 0.09425

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
C2 -0.709 -0.686 0.000
F3 1.318 0.489 0.000
F4 -0.544 1.637 0.000
F5 -0.103 -1.880 0.000
H6 -1.790 -0.716 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32651.31911.31932.31742.1280
C21.32652.34282.32901.33891.0812
F31.31912.34282.18752.76223.3331
F41.31932.32902.18753.54462.6626
F52.31741.33892.76223.54462.0494
H62.12801.08123.33312.66262.0494

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.781 C1 C2 H6 123.898
C2 C1 F3 124.639 C2 C1 F4 123.348
F3 C1 F4 112.013 F5 C2 H6 115.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability