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: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-1057.022065
Energy at 298.15K-1057.023917
Nuclear repulsion energy203.237465
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 CISD/6-31G
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' 3288 3083 2.43      
2 A' 1353 1269 20.63      
3 A' 1094 1026 144.30      
4 A' 694 651 46.22      
5 A' 423 397 3.76      
6 A' 267 250 0.77      
7 A" 1302 1221 66.02      
8 A" 767 720 211.73      
9 A" 350 328 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 4768.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4471.6 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 CISD/6-31G
ABC
0.21866 0.10022 0.07192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.189 0.543 0.000
H2 -1.072 1.169 0.000
F3 0.959 1.341 0.000
Cl4 -0.189 -0.485 1.525
Cl5 -0.189 -0.485 -1.525

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08211.39821.83981.8398
H21.08212.03812.41732.4173
F31.39822.03812.64222.6422
Cl41.83982.41732.64223.0509
Cl51.83982.41732.64223.0509

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.860 H2 C1 Cl4 108.865
H2 C1 Cl5 108.865 F3 C1 Cl4 108.606
F3 C1 Cl5 108.606 Cl4 C1 Cl5 112.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability