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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-270.928912
Energy at 298.15K-270.927139
HF Energy-270.744408
Nuclear repulsion energy91.605173
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/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 Σg 2592 2260 0.00      
2 Σg 777 677 0.00      
3 Σu 1398 1219 42.24      
4 Πg 150 130 0.00      
4 Πg 150 130 0.00      
5 Πu 262 228 0.55      
5 Πu 262 228 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 2794.4 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2436.5 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/STO-3G
B
0.10997

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
C2 0.000 0.000 -0.608
F3 0.000 0.000 1.950
F4 0.000 0.000 -1.950

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.21661.34132.5579
C21.21662.55791.3413
F31.34132.55793.8991
F42.55791.34133.8991

picture of difluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 180.000 C2 C1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.063      
2 C 0.063      
3 F -0.063      
4 F -0.063      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 84.161
(<r2>)1/2 9.174