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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-697.452326
Energy at 298.15K-697.454583
HF Energy-696.808805
Nuclear repulsion energy167.256680
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/6-31+G**
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' 3239 3062 13.89      
2 A' 1390 1314 88.81      
3 A' 1126 1064 233.90      
4 A' 851 805 129.21      
5 A' 589 557 6.59      
6 A' 420 397 1.70      
7 A" 1391 1315 23.44      
8 A" 1149 1086 244.30      
9 A" 371 351 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 5262.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4975.3 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 QCISD/6-31+G**
ABC
0.33505 0.16114 0.11589

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.561 -0.078 0.000
H2 -1.457 0.533 0.000
Cl3 0.877 0.928 0.000
F4 -0.561 -0.880 1.095
F5 -0.561 -0.880 -1.095

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08511.75461.35761.3576
H21.08512.36732.00032.0003
Cl31.75462.36732.55652.5565
F41.35762.00032.55652.1905
F51.35762.00032.55652.1905

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.731 H2 C1 F4 109.443
H2 C1 Cl5 109.443 F3 C1 F4 109.802
F3 C1 Cl5 109.802 F4 C1 Cl5 107.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability