return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-1057.853261
Energy at 298.15K-1057.855278
HF Energy-1056.963204
Nuclear repulsion energy212.187566
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3213 3051 2.78      
2 A' 1368 1299 13.34      
3 A' 1128 1071 182.70      
4 A' 764 725 38.17      
5 A' 470 446 1.26      
6 A' 284 270 0.09      
7 A" 1286 1221 53.61      
8 A" 840 798 229.54      
9 A" 377 358 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 4865.1 cm-1
Scaled (by 0.9494) 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/cc-pVTZ
ABC
0.23397 0.11071 0.07867

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.521 0.000
H2 -1.076 1.113 0.000
F3 0.901 1.318 0.000
Cl4 -0.176 -0.474 1.450
Cl5 -0.176 -0.474 -1.450

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07781.33981.75831.7583
H21.07781.98802.33052.3305
F31.33981.98802.54412.5441
Cl41.75832.33052.54412.8999
Cl51.75832.33052.54412.8999

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.161 H2 C1 Cl4 108.107
H2 C1 Cl5 108.107 F3 C1 Cl4 109.666
F3 C1 Cl5 109.666 Cl4 C1 Cl5 111.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability