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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-311G**
 hartrees
Energy at 0K-375.591250
Energy at 298.15K 
Nuclear repulsion energy172.556655
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 QCISD(T)/6-311G**
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' 3274 3274        
2 A' 1827 1827        
3 A' 1389 1389        
4 A' 1293 1293        
5 A' 1187 1187        
6 A' 935 935        
7 A' 623 623        
8 A' 485 485        
9 A' 231 231        
10 A" 768 768        
11 A" 556 556        
12 A" 307 307        

Unscaled Zero Point Vibrational Energy (zpe) 6436.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6436.4 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 QCISD(T)/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G** Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 -0.703 -0.698 0.000
F3 1.316 0.511 0.000
F4 -0.571 1.630 0.000
F5 -0.078 -1.887 0.000
H6 -1.784 -0.719 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.33421.31781.32282.32472.1255
C21.33422.35282.33101.34361.0817
F31.31782.35282.19332.77383.3350
F41.32282.33102.19333.55112.6431
F52.32471.34362.77383.55112.0681
H62.12551.08173.33502.64312.0681

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.492 C1 C2 H6 122.898
C2 C1 F3 125.044 C2 C1 F4 122.635
F3 C1 F4 112.321 F5 C2 H6 116.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability