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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-636.059362
Energy at 298.15K-636.061436
HF Energy-635.714499
Nuclear repulsion energy142.818998
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/SDD
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' 3318 3203 0.35      
2 A' 3191 3080 1.79      
3 A' 1651 1594 120.60      
4 A' 1443 1393 1.80      
5 A' 1159 1118 146.08      
6 A' 898 867 63.42      
7 A' 621 600 33.99      
8 A' 390 377 1.87      
9 A' 340 329 1.26      
10 A" 850 821 93.60      
11 A" 716 692 0.02      
12 A" 457 441 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7517.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7256.3 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 MP2/SDD
ABC
0.32884 0.15342 0.10461

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.481 0.000
C2 -0.990 1.401 0.000
F3 1.368 0.841 0.000
Cl4 -0.212 -1.319 0.000
H5 -0.740 2.463 0.000
H6 -2.034 1.092 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.35191.41501.81212.11602.1235
C21.35192.42442.82921.09091.0882
F31.41502.42442.67592.66083.4114
Cl41.81212.82922.67593.81863.0218
H52.11601.09092.66083.81861.8847
H62.12351.08823.41143.02181.8847

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 119.662 C1 C2 H6 120.594
C2 C1 F3 122.366 C2 C1 Cl4 126.192
F3 C1 Cl4 111.442 H5 C2 H6 119.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability