return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-375.054502
Energy at 298.15K-375.056028
HF Energy-374.532398
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/SDD
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' 3314 3199 8.66      
2 A' 1747 1686 47.02      
3 A' 1316 1270 41.99      
4 A' 1151 1111 171.72      
5 A' 1064 1027 120.28      
6 A' 840 811 52.93      
7 A' 562 543 3.65      
8 A' 428 413 5.71      
9 A' 216 209 7.70      
10 A" 781 754 43.32      
11 A" 500 482 1.42      
12 A" 286 277 11.94      

Unscaled Zero Point Vibrational Energy (zpe) 6102.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5890.9 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/SDD
ABC
0.32166 0.11880 0.08676

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.742 -0.695 0.000
F3 1.384 0.508 0.000
F4 -0.577 1.703 0.000
F5 -0.109 -1.959 0.000
H6 -1.827 -0.713 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.35101.38591.39432.39532.1572
C21.35102.44262.40381.41341.0850
F31.38592.44262.29692.88323.4351
F41.39432.40382.29693.69182.7203
F52.39531.41342.88323.69182.1218
H62.15721.08503.43512.72032.1218

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.084 C1 C2 H6 124.274
C2 C1 F3 126.364 C2 C1 F4 122.227
F3 C1 F4 111.409 F5 C2 H6 115.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability