return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: HF/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-635.791255
Energy at 298.15K-635.793752
HF Energy-635.791255
Nuclear repulsion energy150.399293
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/6-31+G**
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' 3460 3128 0.06      
2 A' 3356 3034 3.74      
3 A' 1881 1701 194.54      
4 A' 1534 1387 5.71      
5 A' 1324 1197 223.72      
6 A' 1051 950 50.40      
7 A' 762 689 51.45      
8 A' 467 423 2.19      
9 A' 403 364 0.11      
10 A" 1025 926 79.49      
11 A" 797 720 0.31      
12 A" 585 529 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 8321.1 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 7523.9 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/6-31+G**
ABC
0.36433 0.17079 0.11628

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.454 0.000
C2 -0.981 1.319 0.000
F3 1.267 0.817 0.000
Cl4 -0.162 -1.255 0.000
H5 -0.760 2.369 0.000
H6 -2.000 0.988 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.30831.31791.71662.06062.0700
C21.30832.30382.70141.07311.0707
F31.31792.30382.51682.55333.2712
Cl41.71662.70142.51683.67322.9001
H52.06061.07312.55333.67321.8554
H62.07001.07073.27122.90011.8554

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.507 C1 C2 H6 120.611
C2 C1 F3 122.616 C2 C1 Cl4 125.984
F3 C1 Cl4 111.400 H5 C2 H6 119.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.233      
2 C -0.366      
3 F -0.319      
4 Cl 0.096      
5 H 0.179      
6 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.428 0.826 0.000 1.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.586 -1.706 0.000
y -1.706 -27.478 0.000
z 0.000 0.000 -30.949
Traceless
 xyz
x -0.372 -1.706 0.000
y -1.706 2.790 0.000
z 0.000 0.000 -2.418
Polar
3z2-r2-4.836
x2-y2-2.108
xy-1.706
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.989 -1.071 0.000
y -1.071 6.677 0.000
z 0.000 0.000 3.340


<r2> (average value of r2) Å2
<r2> 94.618
(<r2>)1/2 9.727