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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-375.541755
Energy at 298.15K-375.543569
HF Energy-374.671343
Nuclear repulsion energy172.965241
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 MP2/6-311G*
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' 3309 3145 7.87      
2 A' 1847 1755 72.13      
3 A' 1401 1331 132.12      
4 A' 1302 1238 192.00      
5 A' 1195 1135 144.34      
6 A' 948 901 60.30      
7 A' 632 600 3.33      
8 A' 491 466 2.36      
9 A' 233 221 4.92      
10 A" 782 743 36.91      
11 A" 588 559 0.95      
12 A" 316 300 4.97      

Unscaled Zero Point Vibrational Energy (zpe) 6521.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6197.7 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 MP2/6-311G*
ABC
0.35324 0.12821 0.09407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.437 0.000
C2 -0.707 -0.689 0.000
F3 1.318 0.496 0.000
F4 -0.552 1.635 0.000
F5 -0.096 -1.883 0.000
H6 -1.786 -0.719 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32941.31921.31992.32202.1274
C21.32942.34612.32981.34141.0799
F31.31922.34612.19002.76773.3334
F41.31992.32982.19003.54832.6579
F52.32201.34142.76773.54832.0529
H62.12741.07993.33342.65792.0529

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.782 C1 C2 H6 123.681
C2 C1 F3 124.699 C2 C1 F4 123.140
F3 C1 F4 112.161 F5 C2 H6 115.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability