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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-1057.447045
Energy at 298.15K-1057.449061
HF Energy-1056.838119
Nuclear repulsion energy211.239222
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=FULL/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' 3250 3053 2.72      
2 A' 1360 1277 17.75      
3 A' 1075 1009 200.63      
4 A' 774 727 39.37      
5 A' 468 440 1.49      
6 A' 292 274 0.04      
7 A" 1335 1254 69.97      
8 A" 864 812 234.88      
9 A" 375 352 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 4896.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4598.6 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=FULL/6-31+G**
ABC
0.23322 0.10943 0.07799

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.184 0.505 0.000
H2 -1.055 1.148 0.000
F3 0.933 1.302 0.000
Cl4 -0.184 -0.468 1.459
Cl5 -0.184 -0.468 -1.459

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08341.37191.75381.7538
H21.08341.99442.34542.3454
F31.37191.99442.55122.5512
Cl41.75382.34542.55122.9188
Cl51.75382.34542.55122.9188

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.063 H2 C1 Cl4 109.222
H2 C1 Cl5 109.222 F3 C1 Cl4 108.796
F3 C1 Cl5 108.796 Cl4 C1 Cl5 112.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability