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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-636.491727
Energy at 298.15K-636.494002
HF Energy-635.870400
Nuclear repulsion energy149.029091
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/TZVP
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' 3359 3184 0.57      
2 A' 3244 3075 4.61      
3 A' 1716 1627 150.16      
4 A' 1433 1358 3.70      
5 A' 1213 1150 209.07      
6 A' 967 917 39.47      
7 A' 710 673 43.05      
8 A' 441 418 1.54      
9 A' 381 361 0.11      
10 A" 776 735 64.83      
11 A" 725 687 0.08      
12 A" 511 485 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 7736.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7333.8 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/TZVP
ABC
0.35631 0.16802 0.11418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.004 1.316 0.000
F3 1.277 0.841 0.000
Cl4 -0.156 -1.266 0.000
H5 -0.791 2.373 0.000
H6 -2.022 0.965 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32421.33441.72582.07632.0857
C21.32422.32982.71751.07851.0761
F31.33442.32982.54822.57253.3008
Cl41.72582.71752.54823.69362.9084
H52.07631.07852.57253.69361.8702
H62.08571.07613.30082.90841.8702

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 119.222 C1 C2 H6 120.324
C2 C1 F3 122.406 C2 C1 Cl4 125.479
F3 C1 Cl4 112.115 H5 C2 H6 120.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability