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: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-375.237301
Energy at 298.15K 
Nuclear repulsion energy173.828452
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/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' 3405 3152 7.13      
2 A' 1974 1827 74.71      
3 A' 1476 1367 137.45      
4 A' 1368 1266 183.20      
5 A' 1245 1153 139.01      
6 A' 996 922 66.21      
7 A' 648 600 3.52      
8 A' 501 464 2.67      
9 A' 237 219 5.33      
10 A" 843 781 30.82      
11 A" 604 559 2.34      
12 A" 326 302 6.87      

Unscaled Zero Point Vibrational Energy (zpe) 6810.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6305.6 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/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 -0.706 -0.679 0.000
F3 1.311 0.490 0.000
F4 -0.551 1.625 0.000
F5 -0.092 -1.869 0.000
H6 -1.780 -0.699 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.31381.31251.31712.29982.1068
C21.31382.33142.30941.33911.0738
F31.31252.33142.18082.74483.3115
F41.31712.30942.18083.52432.6288
F52.29981.33912.74483.52432.0538
H62.10681.07383.31152.62882.0538

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.197 C1 C2 H6 123.562
C2 C1 F3 125.178 C2 C1 F4 122.764
F3 C1 F4 112.058 F5 C2 H6 116.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability