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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-376.440368
Energy at 298.15K-376.442163
HF Energy-376.440368
Nuclear repulsion energy172.895426
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 B3LYP/TZVP
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' 3253 3141 9.57      
2 A' 1826 1762 80.83      
3 A' 1367 1320 106.75      
4 A' 1265 1221 213.63      
5 A' 1169 1128 183.90      
6 A' 939 906 65.86      
7 A' 626 604 3.04      
8 A' 487 470 2.01      
9 A' 237 229 4.72      
10 A" 785 758 36.71      
11 A" 571 551 0.00      
12 A" 306 295 4.79      

Unscaled Zero Point Vibrational Energy (zpe) 6414.4 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6192.5 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 B3LYP/TZVP
ABC
0.35331 0.12819 0.09406

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.431 0.000
C2 -0.704 -0.686 0.000
F3 1.317 0.499 0.000
F4 -0.557 1.633 0.000
F5 -0.093 -1.883 0.000
H6 -1.782 -0.709 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32121.31871.32382.31662.1160
C21.32122.34352.32351.34431.0782
F31.31872.34352.18972.76833.3266
F41.32382.32352.18973.54632.6430
F52.31661.34432.76833.54632.0577
H62.11601.07823.32662.64302.0577

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.706 C1 C2 H6 123.430
C2 C1 F3 125.170 C2 C1 F4 122.912
F3 C1 F4 111.918 F5 C2 H6 115.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability