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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-375.597717
Energy at 298.15K-375.599521
HF Energy-374.720519
Nuclear repulsion energy173.072374
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 MP2/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' 3324 3151 9.66      
2 A' 1841 1745 75.69      
3 A' 1396 1323 121.85      
4 A' 1299 1231 199.96      
5 A' 1196 1134 165.14      
6 A' 948 899 59.99      
7 A' 633 600 3.41      
8 A' 493 467 2.51      
9 A' 237 224 4.98      
10 A" 767 727 35.11      
11 A" 563 534 0.29      
12 A" 309 293 4.83      

Unscaled Zero Point Vibrational Energy (zpe) 6502.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6163.6 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 MP2/TZVP
ABC
0.35381 0.12851 0.09427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 -0.704 -0.689 0.000
F3 1.314 0.502 0.000
F4 -0.561 1.629 0.000
F5 -0.085 -1.881 0.000
H6 -1.780 -0.710 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32501.31561.32082.31532.1154
C21.32502.34362.32241.34261.0758
F31.31562.34362.18722.76353.3228
F41.32082.32242.18723.54152.6374
F52.31531.34262.76353.54152.0595
H62.11541.07583.32282.63742.0595

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.442 C1 C2 H6 123.222
C2 C1 F3 125.133 C2 C1 F4 122.751
F3 C1 F4 112.117 F5 C2 H6 116.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability