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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-693.854354
Energy at 298.15K-693.856570
Nuclear repulsion energy165.520005
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 CISD/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' 3268 3054 25.92      
2 A' 1425 1331 86.97      
3 A' 1143 1068 174.50      
4 A' 802 749 172.49      
5 A' 575 538 15.81      
6 A' 400 373 0.28      
7 A" 1475 1378 35.93      
8 A" 1235 1154 133.62      
9 A" 362 338 2.94      

Unscaled Zero Point Vibrational Energy (zpe) 5342.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4991.5 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 CISD/3-21G*
ABC
0.32364 0.15909 0.11352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.573 -0.081 0.000
H2 -1.435 0.570 0.000
Cl3 0.894 0.924 0.000
F4 -0.573 -0.878 1.116
F5 -0.573 -0.878 -1.116

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.07981.77811.37151.3715
H21.07982.35562.02092.0209
Cl31.77812.35562.57792.5779
F41.37152.02092.57792.2318
F51.37152.02092.57792.2318

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.544 H2 C1 F4 110.502
H2 C1 Cl5 110.502 F3 C1 F4 109.182
F3 C1 Cl5 109.182 F4 C1 Cl5 108.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability