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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-369.617686
Energy at 298.15K-369.619126
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=FULL/STO-3G
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' 3496 3108 12.36      
2 A' 1841 1636 9.55      
3 A' 1548 1376 44.68      
4 A' 1406 1250 60.73      
5 A' 1263 1123 15.63      
6 A' 957 851 13.10      
7 A' 613 545 2.45      
8 A' 450 400 2.28      
9 A' 210 187 1.62      
10 A" 806 716 9.07      
11 A" 519 461 4.06      
12 A" 301 268 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 6705.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5960.2 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/STO-3G
ABC
0.32824 0.11932 0.08751

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 -0.701 -0.726 0.000
F3 1.365 0.543 0.000
F4 -0.608 1.676 0.000
F5 -0.089 -1.957 0.000
H6 -1.805 -0.708 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.36901.36821.36882.40802.1446
C21.36902.42502.40391.37471.1039
F31.36822.42502.27512.89193.4082
F41.36882.40392.27513.66962.6681
F52.40801.37472.89193.66962.1223
H62.14461.10393.40822.66812.1223

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 122.722 C1 C2 H6 119.898
C2 C1 F3 124.737 C2 C1 F4 122.817
F3 C1 F4 112.446 F5 C2 H6 117.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability