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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-275.758626
Energy at 298.15K-275.761345
Nuclear repulsion energy119.168344
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3361 3052 7.59      
2 A1 1951 1772 395.64      
3 A1 1513 1373 6.41      
4 A1 1020 926 107.84      
5 A1 599 544 6.22      
6 A2 792 719 0.00      
7 B1 952 864 92.04      
8 B1 720 654 2.47      
9 B2 3472 3153 0.04      
10 B2 1470 1335 272.02      
11 B2 1050 954 19.18      
12 B2 470 427 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 8684.5 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7885.5 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 HF/cc-pVDZ
ABC
0.37774 0.35491 0.18299

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.370
C2 0.000 0.000 0.063
H3 0.000 0.937 1.902
H4 0.000 -0.937 1.902
F5 0.000 1.062 -0.689
F6 0.000 -1.062 -0.689

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.30701.07761.07762.31702.3170
C21.30702.06412.06411.30151.3015
H31.07762.06411.87412.59443.2729
H41.07762.06411.87413.27292.5944
F52.31701.30152.59443.27292.1241
F62.31701.30153.27292.59442.1241

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 125.310 C1 C2 F6 125.310
C2 C1 H3 119.594 C2 C1 H4 119.594
H3 C1 H4 120.812 F5 C2 F6 109.380
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.147 -0.721    
2 C 0.438 0.638    
3 H 0.075 0.247    
4 H 0.075 0.247    
5 F -0.221 -0.206    
6 F -0.221 -0.206    


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 1.283 1.283
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.289 0.000 0.000
y 0.000 -22.212 0.000
z 0.000 0.000 -20.521
Traceless
 xyz
x -0.922 0.000 0.000
y 0.000 -0.807 0.000
z 0.000 0.000 1.729
Polar
3z2-r23.458
x2-y2-0.077
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.675 0.000 0.000
y 0.000 2.850 0.000
z 0.000 0.000 4.449


<r2> (average value of r2) Å2
<r2> 62.668
(<r2>)1/2 7.916