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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-636.723224
Energy at 298.15K-636.718247
HF Energy-635.779159
Nuclear repulsion energy150.424702
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/6-31G*
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' 3479 3278 0.17      
2 A' 3379 3184 2.19      
3 A' 1901 1791 171.01      
4 A' 1550 1461 6.72      
5 A' 1341 1263 210.83      
6 A' 1060 999 43.47      
7 A' 762 718 52.68      
8 A' 468 441 2.01      
9 A' 402 379 0.16      
10 A" 1019 960 76.00      
11 A" 805 758 1.05      
12 A" 589 555 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8377.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7892.9 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 MP2=FULL/6-31G*
ABC
0.35334 0.16886 0.11426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 -1.001 1.320 0.000
F3 1.286 0.831 0.000
Cl4 -0.162 -1.262 0.000
H5 -0.781 2.379 0.000
H6 -2.027 0.982 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32791.34161.71752.08352.0958
C21.32792.33912.71501.08171.0797
F31.34162.33912.54462.58333.3160
Cl41.71752.71502.54463.69352.9173
H52.08351.08172.58333.69351.8716
H62.09581.07973.31602.91731.8716

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 119.404 C1 C2 H6 121.030
C2 C1 F3 122.820 C2 C1 Cl4 125.642
F3 C1 Cl4 111.538 H5 C2 H6 119.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability