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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-376.442811
Energy at 298.15K-376.444611
HF Energy-376.442811
Nuclear repulsion energy173.076619
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 B3LYPultrafine/aug-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' 3248 3143 10.16      
2 A' 1822 1763 79.35      
3 A' 1362 1318 98.20      
4 A' 1261 1220 214.74      
5 A' 1168 1130 167.95      
6 A' 939 909 60.85      
7 A' 625 604 3.29      
8 A' 485 469 1.69      
9 A' 234 227 3.90      
10 A" 782 757 34.22      
11 A" 580 561 0.02      
12 A" 308 298 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 6407.1 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 6198.9 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 B3LYPultrafine/aug-cc-pVTZ
ABC
0.35459 0.12834 0.09423

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 -0.700 -0.690 0.000
F3 1.312 0.504 0.000
F4 -0.558 1.629 0.000
F5 -0.089 -1.883 0.000
H6 -1.777 -0.710 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32341.31371.31922.31872.1134
C21.32342.33942.32271.34101.0774
F31.31372.33942.18202.76863.3192
F41.31922.32272.18203.54342.6376
F52.31871.34102.76863.54342.0555
H62.11341.07743.31922.63762.0555

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.975 C1 C2 H6 123.036
C2 C1 F3 125.033 C2 C1 F4 123.030
F3 C1 F4 111.936 F5 C2 H6 115.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability