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

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-636.724442
Energy at 298.15K-636.726709
HF Energy-635.888964
Nuclear repulsion energy148.979418
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)/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' 3290 3181        
2 A' 3184 3078        
3 A' 1697 1641        
4 A' 1404 1357        
5 A' 1203 1163        
6 A' 960 928        
7 A' 698 675        
8 A' 430 416        
9 A' 365 353        
10 A" 841 814        
11 A" 719 695        
12 A" 515 498        

Unscaled Zero Point Vibrational Energy (zpe) 7652.7 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 7398.6 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)/aug-cc-pVTZ
ABC
0.35454 0.16843 0.11418

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.452 0.000
C2 -1.006 1.321 0.000
F3 1.280 0.834 0.000
Cl4 -0.157 -1.264 0.000
H5 -0.792 2.380 0.000
H6 -2.024 0.965 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32881.33521.72372.08432.0875
C21.32882.33642.72091.08071.0787
F31.33522.33642.54272.58503.3058
Cl41.72372.72092.54273.69942.9073
H52.08431.08072.58503.69941.8766
H62.08751.07873.30582.90731.8766

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 119.417 C1 C2 H6 119.889
C2 C1 F3 122.575 C2 C1 Cl4 125.598
F3 C1 Cl4 111.827 H5 C2 H6 120.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability