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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-473.614445
Energy at 298.15K-473.615865
HF Energy-473.614445
Nuclear repulsion energy248.917724
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/daug-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 Ag 2114 1913 0.00      
2 Ag 875 792 0.00      
3 Ag 438 396 0.00      
4 Au 228 206 0.00      
5 B1u 1301 1176 498.22      
6 B1u 612 554 3.09      
7 B2g 689 624 0.00      
8 B2u 1488 1346 455.33      
9 B2u 229 207 5.72      
10 B3g 1501 1357 0.00      
11 B3g 613 555 0.00      
12 B3u 486 440 5.82      

Unscaled Zero Point Vibrational Energy (zpe) 5287.2 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 4782.8 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/daug-cc-pVTZ
ABC
0.19156 0.11087 0.07023

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.650
C2 0.000 0.000 -0.650
F3 0.000 1.076 1.366
F4 0.000 -1.076 1.366
F5 0.000 -1.076 -1.366
F6 0.000 1.076 -1.366

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.30011.29281.29282.28572.2857
C21.30012.28572.28571.29281.2928
F31.29282.28572.15223.47872.7330
F41.29282.28572.15222.73303.4787
F52.28571.29283.47872.73302.1522
F62.28571.29282.73303.47872.1522

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 123.654 C1 C2 F6 123.654
C2 C1 F3 123.654 C2 C1 F4 123.654
F3 C1 F4 112.693 F5 C2 F6 112.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.396      
2 C 1.396      
3 F -0.698      
4 F -0.698      
5 F -0.698      
6 F -0.698      


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 -28.971 0.000 0.000
y 0.000 -32.590 0.000
z 0.000 0.000 -32.283
Traceless
 xyz
x 3.466 0.000 0.000
y 0.000 -1.963 0.000
z 0.000 0.000 -1.502
Polar
3z2-r2-3.004
x2-y23.619
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.945 0.000 0.000
y 0.000 3.707 0.000
z 0.000 0.000 5.068


<r2> (average value of r2) Å2
<r2> 133.520
(<r2>)1/2 11.555