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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-1057.493990
Energy at 298.15K-1057.495993
HF Energy-1056.880724
Nuclear repulsion energy210.374381
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-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' 3203 3044 9.51      
2 A' 1354 1287 22.35      
3 A' 1132 1076 199.43      
4 A' 757 720 42.14      
5 A' 466 443 1.77      
6 A' 285 271 0.19      
7 A" 1276 1213 64.87      
8 A" 834 793 240.19      
9 A" 375 357 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 4841.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4601.2 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-pVDZ
ABC
0.23076 0.10860 0.07730

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.522 0.000
H2 -1.087 1.134 0.000
F3 0.911 1.321 0.000
Cl4 -0.178 -0.475 1.465
Cl5 -0.178 -0.475 -1.465

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09631.35131.77211.7721
H21.09632.00712.35882.3588
F31.35132.00712.56132.5613
Cl41.77212.35882.56132.9302
Cl51.77212.35882.56132.9302

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.736 H2 C1 Cl4 108.326
H2 C1 Cl5 108.326 F3 C1 Cl4 109.441
F3 C1 Cl5 109.441 Cl4 C1 Cl5 111.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability