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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-1057.542467
Energy at 298.15K-1057.544507
HF Energy-1056.917359
Nuclear repulsion energy211.324727
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 MP2/6-311G**
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' 3215 3055 9.94      
2 A' 1382 1313 25.95      
3 A' 1124 1068 196.99      
4 A' 768 730 40.88      
5 A' 472 448 1.59      
6 A' 294 279 0.05      
7 A" 1325 1259 75.72      
8 A" 851 809 253.54      
9 A" 383 364 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 4907.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 4662.9 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 MP2/6-311G**
ABC
0.23429 0.10912 0.07790

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.513 0.000
H2 -1.071 1.130 0.000
F3 0.911 1.309 0.000
Cl4 -0.178 -0.470 1.462
Cl5 -0.178 -0.470 -1.462

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08571.34931.76161.7616
H21.08571.99072.34422.3442
F31.34931.99072.54732.5473
Cl41.76162.34422.54732.9237
Cl51.76162.34422.54732.9237

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.199 H2 C1 Cl4 108.495
H2 C1 Cl5 108.495 F3 C1 Cl4 109.220
F3 C1 Cl5 109.220 Cl4 C1 Cl5 112.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability