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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-636.370948
Energy at 298.15K-636.373258
HF Energy-635.781645
Nuclear repulsion energy149.079953
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 MP2=FULL/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' 3409 3186 0.17      
2 A' 3291 3075 4.48      
3 A' 1749 1634 123.27      
4 A' 1453 1357 4.39      
5 A' 1243 1162 189.93      
6 A' 980 916 30.46      
7 A' 720 673 41.11      
8 A' 439 410 1.97      
9 A' 380 355 0.13      
10 A" 839 784 63.97      
11 A" 743 694 1.04      
12 A" 532 497 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 7888.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7371.3 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
0.35396 0.16895 0.11436

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 1.285 0.832 0.000
Cl4 -0.162 -1.261 0.000
H5 -0.779 2.373 0.000
H6 -2.021 0.980 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32771.34111.71682.07662.0898
C21.32772.33782.71401.07641.0744
F31.34112.33782.54462.57573.3091
Cl41.71682.71402.54463.68612.9120
H52.07661.07642.57573.68611.8659
H62.08981.07443.30912.91201.8659

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 119.110 C1 C2 H6 120.548
C2 C1 F3 122.322 C2 C1 Cl4 125.625
F3 C1 Cl4 112.053 H5 C2 H6 120.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability