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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-375.845050
Energy at 298.15K-375.846911
HF Energy-374.721788
Nuclear repulsion energy173.885043
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=FULL/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' 3330 3162 9.80      
2 A' 1861 1767 74.27      
3 A' 1409 1338 121.39      
4 A' 1311 1245 188.23      
5 A' 1209 1148 138.33      
6 A' 956 908 54.57      
7 A' 637 605 3.34      
8 A' 496 471 1.94      
9 A' 235 223 4.06      
10 A" 801 760 33.80      
11 A" 600 570 0.17      
12 A" 319 303 4.08      

Unscaled Zero Point Vibrational Energy (zpe) 6581.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6248.8 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=FULL/cc-pVTZ
ABC
0.35733 0.12956 0.09508

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 -0.708 -0.681 0.000
F3 1.313 0.485 0.000
F4 -0.541 1.631 0.000
F5 -0.102 -1.872 0.000
H6 -1.777 -0.701 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.31981.31381.31462.30702.1079
C21.31982.33312.31781.33611.0694
F31.31382.33312.17952.74903.3096
F41.31462.31782.17953.53012.6387
F52.30701.33612.74903.53012.0439
H62.10791.06943.30962.63872.0439

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.592 C1 C2 H6 123.495
C2 C1 F3 124.720 C2 C1 F4 123.242
F3 C1 F4 112.038 F5 C2 H6 115.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability