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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-375.336792
Energy at 298.15K-375.338539
HF Energy-374.571008
Nuclear repulsion energy 
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 MP2/6-31G**
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' 3363 3150 6.99      
2 A' 1868 1749 60.51      
3 A' 1416 1326 112.48      
4 A' 1318 1234 174.85      
5 A' 1202 1126 120.75      
6 A' 949 888 54.98      
7 A' 620 580 3.24      
8 A' 480 450 2.40      
9 A' 225 210 4.62      
10 A" 766 718 26.94      
11 A" 549 514 3.12      
12 A" 309 290 4.92      

Unscaled Zero Point Vibrational Energy (zpe) 6532.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6118.0 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 MP2/6-31G**
ABC
0.34848 0.12777 0.09349

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.714 -0.687 0.000
F3 1.324 0.491 0.000
F4 -0.560 1.640 0.000
F5 -0.089 -1.885 0.000
H6 -1.789 -0.702 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32911.32541.33012.32072.1193
C21.32912.35412.33241.35111.0753
F31.32542.35412.20742.76453.3340
F41.33012.33242.20743.55662.6449
F52.32071.35112.76453.55662.0714
H62.11931.07533.33402.64492.0714

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 119.958 C1 C2 H6 123.274
C2 C1 F3 124.952 C2 C1 F4 122.593
F3 C1 F4 112.454 F5 C2 H6 116.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability