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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-1057.443293
Energy at 298.15K-1057.445320
HF Energy-1056.838343
Nuclear repulsion energy211.009786
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 CCD/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' 3246 3059 3.57      
2 A' 1375 1296 20.55      
3 A' 1115 1051 191.63      
4 A' 774 729 35.59      
5 A' 469 442 1.80      
6 A' 291 274 0.09      
7 A" 1343 1266 71.00      
8 A" 875 824 207.50      
9 A" 377 356 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 4932.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4647.9 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 CCD/6-31+G**
ABC
0.23362 0.10889 0.07776

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.183 0.508 0.000
H2 -1.057 1.149 0.000
F3 0.930 1.301 0.000
Cl4 -0.183 -0.468 1.463
Cl5 -0.183 -0.468 -1.463

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08371.36631.75871.7587
H21.08371.99232.34902.3490
F31.36631.99232.55112.5511
Cl41.75872.34902.55112.9263
Cl51.75872.34902.55112.9263

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.264 H2 C1 Cl4 109.147
H2 C1 Cl5 109.147 F3 C1 Cl4 108.796
F3 C1 Cl5 108.796 Cl4 C1 Cl5 112.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability