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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-1057.474652
Energy at 298.15K-1057.476746
Nuclear repulsion energy212.249651
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 CID/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' 3291 3057 9.15      
2 A' 1436 1334 29.46      
3 A' 1195 1110 210.31      
4 A' 789 733 42.15      
5 A' 487 452 1.90      
6 A' 300 279 0.13      
7 A" 1375 1277 78.57      
8 A" 886 823 251.33      
9 A" 396 368 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 5076.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 4716.5 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 CID/6-311G*
ABC
0.23751 0.10968 0.07850

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.513 0.000
H2 -1.063 1.129 0.000
F3 0.902 1.300 0.000
Cl4 -0.176 -0.468 1.458
Cl5 -0.176 -0.468 -1.458

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07961.33501.75751.7575
H21.07961.97282.33712.3371
F31.33501.97282.53282.5328
Cl41.75752.33712.53282.9166
Cl51.75752.33712.53282.9166

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.121 H2 C1 Cl4 108.556
H2 C1 Cl5 108.556 F3 C1 Cl4 109.208
F3 C1 Cl5 109.208 Cl4 C1 Cl5 112.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability