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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1057.398912
Energy at 298.15K-1057.400931
HF Energy-1056.829969
Nuclear repulsion energy211.104010
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 MP2/6-31G**
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' 3242 3036 9.45      
2 A' 1379 1291 24.69      
3 A' 1135 1063 173.78      
4 A' 775 726 42.41      
5 A' 468 439 2.09      
6 A' 292 273 0.24      
7 A" 1340 1254 73.80      
8 A" 857 802 236.19      
9 A" 375 351 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 4930.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4617.8 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 MP2/6-31G**
ABC
0.23315 0.10916 0.07784

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.181 0.512 0.000
H2 -1.070 1.134 0.000
F3 0.923 1.307 0.000
Cl4 -0.181 -0.470 1.461
Cl5 -0.181 -0.470 -1.461

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08461.35981.76061.7606
H21.08461.99992.34442.3444
F31.35981.99992.55152.5515
Cl41.76062.34442.55152.9226
Cl51.76062.34442.55152.9226

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.286 H2 C1 Cl4 108.632
H2 C1 Cl5 108.632 F3 C1 Cl4 109.027
F3 C1 Cl5 109.027 Cl4 C1 Cl5 112.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability