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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-1057.886798
Energy at 298.15K-1057.888817
HF Energy-1056.966378
Nuclear repulsion energy212.449846
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/aug-cc-pVTZ
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 3059 0.54      
2 A' 1356 1290 11.17      
3 A' 1103 1050 174.97      
4 A' 765 728 34.99      
5 A' 471 448 0.97      
6 A' 285 271 0.02      
7 A" 1291 1228 49.28      
8 A" 845 804 219.16      
9 A" 378 359 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 4854.9 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4618.9 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=FULL/aug-cc-pVTZ
ABC
0.23442 0.11108 0.07892

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.520 0.000
H2 -1.074 1.119 0.000
F3 0.905 1.314 0.000
Cl4 -0.177 -0.472 1.448
Cl5 -0.177 -0.472 -1.448

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07901.34121.75531.7553
H21.07901.98812.33132.3313
F31.34121.98812.54072.5407
Cl41.75532.33132.54072.8957
Cl51.75532.33132.54072.8957

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.990 H2 C1 Cl4 108.299
H2 C1 Cl5 108.299 F3 C1 Cl4 109.543
F3 C1 Cl5 109.543 Cl4 C1 Cl5 111.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability