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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-636.380639
Energy at 298.15K-636.382878
HF Energy-635.776894
Nuclear repulsion energy148.231649
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 QCISD(T)/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' 3309 3175        
2 A' 3208 3077        
3 A' 1724 1654        
4 A' 1432 1374        
5 A' 1234 1183        
6 A' 971 932        
7 A' 705 677        
8 A' 431 413        
9 A' 371 356        
10 A" 824 790        
11 A" 721 691        
12 A" 504 483        

Unscaled Zero Point Vibrational Energy (zpe) 7716.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7402.5 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 QCISD(T)/6-31G*
ABC
0.35083 0.16680 0.11305

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 -1.005 1.329 0.000
F3 1.290 0.836 0.000
Cl4 -0.162 -1.270 0.000
H5 -0.787 2.393 0.000
H6 -2.035 0.992 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33411.34621.72842.09492.1060
C21.33412.34722.73151.08601.0842
F31.34622.34722.55772.59573.3292
Cl41.72842.73152.55773.71512.9366
H52.09491.08602.59573.71511.8763
H62.10601.08423.32922.93661.8763

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 119.561 C1 C2 H6 120.771
C2 C1 F3 122.262 C2 C1 Cl4 125.748
F3 C1 Cl4 111.990 H5 C2 H6 119.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability