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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-1057.812717
Energy at 298.15K-1057.814730
HF Energy-1056.966405
Nuclear repulsion energy211.479554
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 CCSD/aug-cc-pVTZ
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' 3190 3049 1.00      
2 A' 1366 1306 13.80      
3 A' 1138 1087 172.72      
4 A' 759 725 33.82      
5 A' 467 447 1.17      
6 A' 283 270 0.05      
7 A" 1294 1236 52.38      
8 A" 843 805 204.54      
9 A" 376 359 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 4857.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4642.9 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 CCSD/aug-cc-pVTZ
ABC
0.23361 0.10962 0.07812

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.522 0.000
H2 -1.077 1.125 0.000
F3 0.905 1.315 0.000
Cl4 -0.177 -0.473 1.458
Cl5 -0.177 -0.473 -1.458

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08331.34171.76481.7648
H21.08331.99132.34272.3427
F31.34171.99132.54822.5482
Cl41.76482.34272.54822.9151
Cl51.76482.34272.54822.9151

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.941 H2 C1 Cl4 108.288
H2 C1 Cl5 108.288 F3 C1 Cl4 109.473
F3 C1 Cl5 109.473 Cl4 C1 Cl5 111.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability