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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD/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/6-311G*
 hartrees
Energy at 0K-375.557912
Energy at 298.15K-375.559725
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 QCISD/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' 3275 3135 6.87      
2 A' 1868 1788 67.46      
3 A' 1408 1348 135.82      
4 A' 1307 1251 182.19      
5 A' 1196 1145 140.70      
6 A' 950 909 63.07      
7 A' 632 605 3.53      
8 A' 491 470 2.60      
9 A' 234 224 5.18      
10 A" 790 756 33.22      
11 A" 579 554 0.98      
12 A" 315 301 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 6521.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6243.9 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 QCISD/6-311G*
ABC
0.35357 0.12824 0.09411

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.699 -0.695 0.000
F3 1.312 0.513 0.000
F4 -0.569 1.625 0.000
F5 -0.079 -1.884 0.000
H6 -1.780 -0.721 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32781.31481.31992.31942.1224
C21.32782.34602.32311.34121.0817
F31.31482.34602.18612.77123.3298
F41.31992.32312.18613.54292.6400
F52.31941.34122.77123.54292.0609
H62.12241.08173.32982.64002.0609

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.692 C1 C2 H6 123.169
C2 C1 F3 125.189 C2 C1 F4 122.669
F3 C1 F4 112.141 F5 C2 H6 116.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability