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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-637.213956
Energy at 298.15K 
HF Energy-636.979515
Nuclear repulsion energy149.027204
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 B2PLYP=FULLultrafine/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' 3315 3315 0.16      
2 A' 3207 3207 4.04      
3 A' 1719 1719 159.29      
4 A' 1419 1419 3.66      
5 A' 1204 1204 208.29      
6 A' 965 965 41.35      
7 A' 697 697 51.28      
8 A' 436 436 1.29      
9 A' 377 377 0.04      
10 A" 856 856 66.00      
11 A" 730 730 0.31      
12 A" 531 531 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 7727.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7727.3 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 B2PLYP=FULLultrafine/6-311G**
ABC
0.35526 0.16834 0.11422

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
C2 -1.012 1.310 0.000
F3 1.274 0.843 0.000
Cl4 -0.151 -1.266 0.000
H5 -0.805 2.370 0.000
H6 -2.030 0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32311.33131.72982.07532.0907
C21.32312.33312.71601.08031.0775
F31.33132.33312.54522.57963.3062
Cl41.72982.71602.54523.69452.9114
H52.07531.08032.57963.69451.8698
H62.09071.07753.30622.91141.8698

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 119.080 C1 C2 H6 120.794
C2 C1 F3 123.033 C2 C1 Cl4 125.128
F3 C1 Cl4 111.839 H5 C2 H6 120.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability