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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-375.565865
Energy at 298.15K-375.567692
Nuclear repulsion energy173.048412
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 QCISD/6-311G**
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' 3295 3143 7.16      
2 A' 1867 1781 69.18      
3 A' 1406 1342 135.37      
4 A' 1308 1248 180.76      
5 A' 1200 1145 141.82      
6 A' 950 906 62.28      
7 A' 632 603 3.50      
8 A' 491 469 2.55      
9 A' 234 224 5.20      
10 A" 796 759 29.98      
11 A" 580 553 1.09      
12 A" 314 300 5.56      

Unscaled Zero Point Vibrational Energy (zpe) 6536.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6236.4 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 QCISD/6-311G**
ABC
0.35372 0.12838 0.09419

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.700 -0.694 0.000
F3 1.312 0.510 0.000
F4 -0.568 1.625 0.000
F5 -0.080 -1.883 0.000
H6 -1.780 -0.714 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32791.31451.31952.31792.1182
C21.32792.34552.32301.34081.0800
F31.31452.34552.18592.76813.3260
F41.31952.32302.18593.54152.6346
F52.31791.34082.76813.54152.0635
H62.11821.08003.32602.63462.0635

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.580 C1 C2 H6 122.885
C2 C1 F3 125.158 C2 C1 F4 122.674
F3 C1 F4 112.167 F5 C2 H6 116.535
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability