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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-375.806065
Energy at 298.15K-375.807870
HF Energy-374.726599
Nuclear repulsion energy173.284315
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/aug-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' 3305 3150 11.29      
2 A' 1835 1748 74.53      
3 A' 1383 1318 122.81      
4 A' 1288 1227 198.04      
5 A' 1188 1132 138.79      
6 A' 945 900 54.82      
7 A' 628 598 3.61      
8 A' 487 464 2.03      
9 A' 231 220 3.93      
10 A" 767 731 33.52      
11 A" 579 552 0.11      
12 A" 312 297 3.92      

Unscaled Zero Point Vibrational Energy (zpe) 6473.7 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6168.8 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/aug-cc-pVTZ
ABC
0.35531 0.12872 0.09449

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.712 -0.684 0.000
F3 1.317 0.486 0.000
F4 -0.541 1.637 0.000
F5 -0.103 -1.878 0.000
H6 -1.787 -0.707 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32571.31791.31892.31462.1205
C21.32572.34182.32751.34031.0756
F31.31792.34182.18582.75733.3253
F41.31892.32752.18583.54232.6547
F52.31461.34032.75733.54232.0515
H62.12051.07563.32532.65472.0515

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.499 C1 C2 H6 123.690
C2 C1 F3 124.710 C2 C1 F4 123.308
F3 C1 F4 111.982 F5 C2 H6 115.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability