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/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1057.477522
Energy at 298.15K-1057.479610
Nuclear repulsion energy212.134416
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/6-311G*
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 3043 9.35      
2 A' 1434 1327 29.23      
3 A' 1189 1100 211.21      
4 A' 787 728 42.60      
5 A' 485 449 1.89      
6 A' 299 277 0.13      
7 A" 1372 1270 78.96      
8 A" 882 816 254.03      
9 A" 395 365 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 5065.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 4687.5 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/6-311G*
ABC
0.23718 0.10959 0.07842

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.514 0.000
H2 -1.064 1.129 0.000
F3 0.903 1.301 0.000
Cl4 -0.176 -0.468 1.459
Cl5 -0.176 -0.468 -1.459

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07971.33581.75851.7585
H21.07971.97382.33802.3380
F31.33581.97382.53432.5343
Cl41.75852.33802.53432.9179
Cl51.75852.33802.53432.9179

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.138 H2 C1 Cl4 108.554
H2 C1 Cl5 108.554 F3 C1 Cl4 109.213
F3 C1 Cl5 109.213 Cl4 C1 Cl5 112.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability