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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-375.776309
Energy at 298.15K-375.778145
HF Energy-374.721072
Nuclear repulsion energy173.403588
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/cc-pVTZ
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' 3310 3143 9.68      
2 A' 1846 1753 73.73      
3 A' 1403 1332 122.86      
4 A' 1305 1239 190.01      
5 A' 1202 1141 133.68      
6 A' 951 903 54.73      
7 A' 633 601 3.36      
8 A' 492 467 1.99      
9 A' 234 222 4.04      
10 A" 783 744 33.46      
11 A" 591 561 0.31      
12 A" 316 300 4.01      

Unscaled Zero Point Vibrational Energy (zpe) 6532.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6202.5 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 MP2/cc-pVTZ
ABC
0.35538 0.12882 0.09455

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.708 -0.685 0.000
F3 1.315 0.490 0.000
F4 -0.545 1.634 0.000
F5 -0.100 -1.878 0.000
H6 -1.783 -0.707 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32521.31661.31732.31452.1172
C21.32522.34052.32471.33881.0750
F31.31662.34052.18402.75873.3218
F41.31732.32472.18403.53962.6477
F52.31451.33882.75873.53962.0506
H62.11721.07503.32182.64772.0506

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.643 C1 C2 H6 123.463
C2 C1 F3 124.739 C2 C1 F4 123.229
F3 C1 F4 112.032 F5 C2 H6 115.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability