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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-632.979436
Energy at 298.15K-632.981653
HF Energy-632.622082
Nuclear repulsion energy144.076785
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/3-21G
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' 3342 3191 0.88      
2 A' 3236 3090 5.41      
3 A' 1728 1650 104.17      
4 A' 1515 1447 1.97      
5 A' 1226 1171 168.18      
6 A' 994 949 28.19      
7 A' 610 582 52.41      
8 A' 403 385 0.25      
9 A' 345 329 1.00      
10 A" 948 905 89.62      
11 A" 751 717 0.90      
12 A" 517 494 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7807.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7454.8 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=FULL/3-21G
ABC
0.33746 0.15479 0.10612

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.514 0.000
C2 -1.064 1.304 0.000
F3 1.299 0.927 0.000
Cl4 -0.136 -1.325 0.000
H5 -0.938 2.379 0.000
H6 -2.059 0.888 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32481.36341.84412.08742.0925
C21.32482.39302.78761.08221.0789
F31.36342.39302.67052.66763.3586
Cl41.84412.78762.67053.78962.9311
H52.08741.08222.66763.78961.8655
H62.09251.07893.35862.93111.8655

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 119.942 C1 C2 H6 120.705
C2 C1 F3 125.791 C2 C1 Cl4 122.356
F3 C1 Cl4 111.853 H5 C2 H6 119.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability