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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

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 CS 1A'
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-635.812152
Energy at 298.15K-635.814586
HF Energy-635.812152
Nuclear repulsion energy145.809419
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 A' 3428 3113 7.72      
2 A' 3401 3088 5.43      
3 A' 1903 1728 78.48      
4 A' 1463 1329 34.12      
5 A' 1354 1230 49.28      
6 A' 1164 1057 120.07      
7 A' 867 787 19.61      
8 A' 704 639 32.98      
9 A' 213 194 1.87      
10 A" 1033 938 0.01      
11 A" 849 771 39.54      
12 A" 500 454 10.67      

Unscaled Zero Point Vibrational Energy (zpe) 8439.2 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7662.8 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/cc-pVDZ
ABC
0.56116 0.12365 0.10132

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.862 0.000
C2 1.239 0.429 0.000
Cl3 -1.377 -0.185 0.000
F4 1.567 -0.847 0.000
H5 -0.217 1.918 0.000
H6 2.088 1.096 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.31231.72962.31841.07752.1009
C21.31232.68651.31732.08191.0795
Cl31.72962.68653.01672.40153.6936
F42.31841.31733.01673.28972.0112
H51.07752.08192.40153.28972.4467
H62.10091.07953.69362.01122.4467

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 123.680 C1 C2 H6 122.595
C2 C1 Cl3 123.468 C2 C1 H5 120.865
Cl3 C1 H5 115.667 F4 C2 H6 113.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.176      
2 C 0.352      
3 Cl -0.077      
4 F -0.248      
5 H 0.091      
6 H 0.058      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.123 2.297 0.000 2.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.341 2.632 0.000
y 2.632 -27.283 0.000
z 0.000 0.000 -30.533
Traceless
 xyz
x 0.567 2.632 0.000
y 2.632 2.154 0.000
z 0.000 0.000 -2.721
Polar
3z2-r2-5.442
x2-y2-1.058
xy2.632
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.673 0.382 0.000
y 0.382 4.091 0.000
z 0.000 0.000 2.220


<r2> (average value of r2) Å2
<r2> 103.333
(<r2>)1/2 10.165