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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1057.541864
Energy at 298.15K-1057.543843
HF Energy-1056.898259
Nuclear repulsion energy209.785714
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/aug-cc-pVDZ
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' 3197 3066 0.73      
2 A' 1319 1265 10.97      
3 A' 1060 1017 176.68      
4 A' 750 720 36.69      
5 A' 461 442 1.00      
6 A' 284 273 0.02      
7 A" 1265 1213 51.26      
8 A" 825 791 226.53      
9 A" 369 354 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4765.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4570.3 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/aug-cc-pVDZ
ABC
0.22870 0.10835 0.07702

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.183 0.521 0.000
H2 -1.078 1.152 0.000
F3 0.931 1.318 0.000
Cl4 -0.183 -0.475 1.466
Cl5 -0.183 -0.475 -1.466

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09531.36961.77261.7726
H21.09532.01682.36592.3659
F31.36962.01682.56992.5699
Cl41.77262.36592.56992.9327
Cl51.77262.36592.56992.9327

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.309 H2 C1 Cl4 108.864
H2 C1 Cl5 108.864 F3 C1 Cl4 109.074
F3 C1 Cl5 109.074 Cl4 C1 Cl5 111.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability