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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-466.906733
Energy at 298.15K-466.907588
Nuclear repulsion energy239.146174
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 HF/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 Ag 2106 1720 0.00      
2 Ag 867 708 0.00      
3 Ag 385 314 0.00      
4 Au 214 175 0.00      
5 B1u 1346 1099 136.62      
6 B1u 537 439 5.58      
7 B2g 579 473 0.00      
8 B2u 1578 1288 67.71      
9 B2u 191 156 2.73      
10 B3g 1661 1357 0.00      
11 B3g 585 478 0.00      
12 B3u 459 375 10.48      

Unscaled Zero Point Vibrational Energy (zpe) 5253.3 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 4289.4 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 HF/STO-3G
ABC
0.17390 0.10405 0.06510

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
F3 0.000 1.129 1.411
F4 0.000 -1.129 1.411
F5 0.000 -1.129 -1.411
F6 0.000 1.129 -1.411

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.33241.35311.35312.36472.3647
C21.33242.36472.36471.35311.3531
F31.35312.36472.25893.61522.8226
F41.35312.36472.25892.82263.6152
F52.36471.35313.61522.82262.2589
F62.36471.35312.82263.61522.2589

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.413 C1 C2 F6 123.413
C2 C1 F3 123.413 C2 C1 F4 123.413
F3 C1 F4 113.174 F5 C2 F6 113.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.225      
2 C 0.225      
3 F -0.113      
4 F -0.113      
5 F -0.113      
6 F -0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.382 0.000 0.000
y 0.000 -28.659 0.000
z 0.000 0.000 -28.366
Traceless
 xyz
x 3.131 0.000 0.000
y 0.000 -1.785 0.000
z 0.000 0.000 -1.346
Polar
3z2-r2-2.691
x2-y23.277
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.367 0.000 0.000
y 0.000 2.088 0.000
z 0.000 0.000 3.483


<r2> (average value of r2) Å2
<r2> 140.110
(<r2>)1/2 11.837