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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-375.491476
Energy at 298.15K-375.493227
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/aug-cc-pVDZ
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' 3318 3182 10.89      
2 A' 1827 1752 70.43      
3 A' 1356 1300 105.31      
4 A' 1256 1205 190.94      
5 A' 1157 1110 150.59      
6 A' 920 882 58.50      
7 A' 612 587 3.40      
8 A' 475 455 2.26      
9 A' 230 221 3.98      
10 A" 753 722 33.60      
11 A" 564 541 0.27      
12 A" 306 294 4.26      

Unscaled Zero Point Vibrational Energy (zpe) 6386.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6124.7 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/aug-cc-pVDZ
ABC
0.34674 0.12605 0.09244

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 -0.717 -0.694 0.000
F3 1.328 0.501 0.000
F4 -0.560 1.648 0.000
F5 -0.089 -1.898 0.000
H6 -1.803 -0.714 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.33901.32931.33502.33592.1388
C21.33902.36862.34781.35741.0865
F31.32932.36862.20922.78603.3584
F41.33502.34782.20923.57712.6688
F52.33591.35742.78603.57712.0837
H62.13881.08653.35842.66882.0837

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.062 C1 C2 H6 123.384
C2 C1 F3 125.164 C2 C1 F4 122.805
F3 C1 F4 112.031 F5 C2 H6 116.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability