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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1057.564672
Energy at 298.15K-1057.566696
HF Energy-1056.915295
Nuclear repulsion energy210.871266
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/6-311G*
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' 3184 3049 10.57      
2 A' 1385 1326 25.93      
3 A' 1138 1090 195.70      
4 A' 762 730 39.64      
5 A' 469 449 1.64      
6 A' 291 279 0.09      
7 A" 1331 1274 71.18      
8 A" 848 812 239.63      
9 A" 382 366 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 4895.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4687.1 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/6-311G*
ABC
0.23384 0.10848 0.07754

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.516 0.000
H2 -1.071 1.138 0.000
F3 0.911 1.309 0.000
Cl4 -0.178 -0.471 1.466
Cl5 -0.178 -0.471 -1.466

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08791.34771.76761.7676
H21.08791.98952.35282.3528
F31.34771.98952.55072.5507
Cl41.76762.35282.55072.9324
Cl51.76762.35282.55072.9324

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.075 H2 C1 Cl4 108.624
H2 C1 Cl5 108.624 F3 C1 Cl4 109.187
F3 C1 Cl5 109.187 Cl4 C1 Cl5 112.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability