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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-632.951576
Energy at 298.15K-632.953861
HF Energy-632.623448
Nuclear repulsion energy145.064041
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 CID/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' 3362 3132 0.51      
2 A' 3265 3042 4.80      
3 A' 1809 1686 97.73      
4 A' 1534 1429 2.14      
5 A' 1260 1174 167.26      
6 A' 1019 949 27.71      
7 A' 633 589 52.80      
8 A' 413 385 0.65      
9 A' 353 329 1.06      
10 A" 1006 937 86.87      
11 A" 768 716 1.14      
12 A" 532 496 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7977.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7431.6 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 CID/3-21G
ABC
0.34278 0.15687 0.10762

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.508 0.000
C2 -1.042 1.308 0.000
F3 1.297 0.908 0.000
Cl4 -0.145 -1.315 0.000
H5 -0.902 2.379 0.000
H6 -2.044 0.912 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.31401.35711.82832.07732.0834
C21.31402.37312.77181.08001.0769
F31.35712.37312.64932.64583.3406
Cl41.82832.77182.64933.77032.9262
H52.07731.08002.64583.77031.8586
H62.08341.07693.34062.92621.8586

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 120.067 C1 C2 H6 120.919
C2 C1 F3 125.348 C2 C1 Cl4 122.953
F3 C1 Cl4 111.699 H5 C2 H6 119.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability