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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-375.337884
Energy at 298.15K-375.339648
HF Energy-374.569429
Nuclear repulsion energy172.480547
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' 3311 3134 5.59      
2 A' 1904 1802 56.05      
3 A' 1433 1357 125.55      
4 A' 1328 1257 164.82      
5 A' 1209 1145 111.24      
6 A' 960 908 60.47      
7 A' 625 592 3.76      
8 A' 485 459 2.82      
9 A' 229 217 5.04      
10 A" 782 740 27.41      
11 A" 552 523 2.52      
12 A" 311 295 6.45      

Unscaled Zero Point Vibrational Energy (zpe) 6564.9 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6213.7 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
0.35018 0.12824 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 0.435 0.000
C2 -0.718 -0.681 0.000
F3 1.326 0.478 0.000
F4 -0.543 1.646 0.000
F5 -0.104 -1.881 0.000
H6 -1.800 -0.706 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32671.32651.32702.31792.1312
C21.32672.34962.33321.34771.0827
F31.32652.34962.20332.75873.3429
F41.32702.33322.20333.55362.6665
F52.31791.34772.75873.55362.0634
H62.13121.08273.34292.66652.0634

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.153 C1 C2 H6 124.068
C2 C1 F3 124.641 C2 C1 F4 123.097
F3 C1 F4 112.262 F5 C2 H6 115.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability