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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-375.345965
Energy at 298.15K-375.347743
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 CCD/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' 3354 3145 5.74      
2 A' 1907 1788 55.44      
3 A' 1437 1348 117.85      
4 A' 1334 1251 170.31      
5 A' 1215 1139 115.44      
6 A' 959 900 59.64      
7 A' 626 587 3.67      
8 A' 485 455 2.78      
9 A' 229 215 5.06      
10 A" 788 739 24.83      
11 A" 552 518 2.71      
12 A" 311 292 6.22      

Unscaled Zero Point Vibrational Energy (zpe) 6599.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6187.2 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 CCD/6-31G**
ABC
0.35016 0.12823 0.09386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.432 0.000
C2 -0.713 -0.685 0.000
F3 1.322 0.490 0.000
F4 -0.556 1.638 0.000
F5 -0.092 -1.881 0.000
H6 -1.789 -0.702 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32511.32321.32792.31522.1179
C21.32512.34982.32791.34861.0755
F31.32322.34982.20122.76033.3311
F41.32792.32792.20123.54982.6448
F52.31521.34862.76033.54982.0667
H62.11791.07553.33112.64482.0667

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 119.973 C1 C2 H6 123.492
C2 C1 F3 125.064 C2 C1 F4 122.677
F3 C1 F4 112.259 F5 C2 H6 116.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability