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

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-636.727960
Energy at 298.15K-636.730217
HF Energy-635.888677
Nuclear repulsion energy148.860840
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 MP4/aug-cc-pVTZ
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' 3296 3208        
2 A' 3186 3101        
3 A' 1683 1638        
4 A' 1399 1362        
5 A' 1189 1157        
6 A' 951 925        
7 A' 696 677        
8 A' 428 417        
9 A' 364 354        
10 A" 832 809        
11 A" 716 697        
12 A" 517 503        

Unscaled Zero Point Vibrational Energy (zpe) 7628.7 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 7424.2 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 MP4/aug-cc-pVTZ
ABC
0.35347 0.16833 0.11403

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 -1.003 1.326 0.000
F3 1.284 0.830 0.000
Cl4 -0.161 -1.264 0.000
H5 -0.782 2.384 0.000
H6 -2.022 0.974 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33041.33901.72272.08472.0887
C21.33042.34022.72281.08081.0784
F31.33902.34022.54432.58553.3097
Cl41.72272.72282.54433.70002.9107
H52.08471.08082.58553.70001.8773
H62.08871.07843.30972.91071.8773

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 119.315 C1 C2 H6 119.894
C2 C1 F3 122.487 C2 C1 Cl4 125.721
F3 C1 Cl4 111.792 H5 C2 H6 120.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability