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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-373.025648
Energy at 298.15K 
Nuclear repulsion energy170.536648
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 CISD/3-21G*
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' 3375 3154 3.54      
2 A' 1927 1800 49.35      
3 A' 1466 1370 68.93      
4 A' 1354 1265 113.82      
5 A' 1217 1137 103.13      
6 A' 955 893 44.47      
7 A' 622 582 3.23      
8 A' 480 448 4.07      
9 A' 230 215 6.86      
10 A" 914 854 35.71      
11 A" 614 574 3.35      
12 A" 322 301 10.42      

Unscaled Zero Point Vibrational Energy (zpe) 6738.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6296.3 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 CISD/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.429 0.000
C2 -0.702 -0.681 0.000
F3 1.344 0.509 0.000
F4 -0.580 1.647 0.000
F5 -0.099 -1.914 0.000
H6 -1.775 -0.670 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.31361.34681.34962.34492.0872
C21.31362.36782.33191.37251.0724
F31.34682.36782.23562.82073.3345
F41.34962.33192.23563.59382.6072
F52.34491.37252.82073.59382.0871
H62.08721.07243.33452.60722.0871

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 121.600 C1 C2 H6 121.711
C2 C1 F3 125.750 C2 C1 F4 122.232
F3 C1 F4 112.018 F5 C2 H6 116.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability