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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-693.899912
Energy at 298.15K-693.902087
HF Energy-693.424920
Nuclear repulsion energy164.709179
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 CCD/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' 3182 3043 27.80      
2 A' 1395 1334 80.75      
3 A' 1118 1069 157.02      
4 A' 781 747 157.30      
5 A' 563 539 15.06      
6 A' 390 373 0.25      
7 A" 1445 1382 33.62      
8 A" 1210 1158 119.20      
9 A" 353 338 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 5218.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4991.4 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 CCD/3-21G*
ABC
0.32047 0.15752 0.11239

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.576 -0.082 0.000
H2 -1.442 0.573 0.000
Cl3 0.898 0.930 0.000
F4 -0.576 -0.882 1.121
F5 -0.576 -0.882 -1.121

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08671.78751.37751.3775
H21.08672.36692.03172.0317
Cl31.78752.36692.59072.5907
F41.37752.03172.59072.2430
F51.37752.03172.59072.2430

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.396 H2 C1 F4 110.514
H2 C1 Cl5 110.514 F3 C1 F4 109.192
F3 C1 Cl5 109.192 F4 C1 Cl5 109.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability