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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-697.418519
Energy at 298.15K-697.420778
HF Energy-696.795054
Nuclear repulsion energy167.394580
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 QCISD/6-31G*
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' 3196 3043 28.09      
2 A' 1397 1331 97.37      
3 A' 1159 1104 211.79      
4 A' 848 807 135.59      
5 A' 596 568 8.10      
6 A' 418 398 0.73      
7 A" 1424 1356 39.94      
8 A" 1201 1144 196.92      
9 A" 371 353 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 5305.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5052.1 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 QCISD/6-31G*
ABC
0.33678 0.16095 0.11598

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.565 -0.083 0.000
H2 -1.453 0.549 0.000
Cl3 0.884 0.924 0.000
F4 -0.565 -0.875 1.092
F5 -0.565 -0.875 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.09021.76451.34941.3494
H21.09022.36662.00302.0030
Cl31.76452.36662.55552.5555
F41.34942.00302.55552.1846
F51.34942.00302.55552.1846

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.730 H2 C1 F4 109.921
H2 C1 Cl5 109.921 F3 C1 F4 109.581
F3 C1 Cl5 109.581 F4 C1 Cl5 108.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability