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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-636.483534
Energy at 298.15K-636.485834
HF Energy-635.845746
Nuclear repulsion energy148.932746
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/6-311G*
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' 3298 3157 0.14      
2 A' 3192 3056 2.09      
3 A' 1739 1665 131.72      
4 A' 1434 1373 4.13      
5 A' 1239 1186 194.46      
6 A' 983 941 37.66      
7 A' 713 683 43.33      
8 A' 438 420 2.03      
9 A' 378 362 0.04      
10 A" 849 813 69.86      
11 A" 733 702 0.32      
12 A" 521 499 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 7758.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7428.0 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/6-311G*
ABC
0.35441 0.16828 0.11410

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.019 1.305 0.000
F3 1.271 0.851 0.000
Cl4 -0.145 -1.266 0.000
H5 -0.822 2.372 0.000
H6 -2.041 0.948 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32861.33211.72572.08752.0999
C21.32862.33522.71641.08461.0823
F31.33212.33522.54722.58783.3135
Cl41.72572.71642.54723.70092.9151
H52.08751.08462.58783.70091.8742
H62.09991.08233.31352.91511.8742

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 119.434 C1 C2 H6 120.815
C2 C1 F3 122.731 C2 C1 Cl4 125.086
F3 C1 Cl4 112.184 H5 C2 H6 119.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability