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: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-1057.790534
Energy at 298.15K-1057.792549
HF Energy-1056.963172
Nuclear repulsion energy211.411800
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 CCSD/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' 3194 3006 3.66      
2 A' 1373 1293 16.58      
3 A' 1156 1088 181.19      
4 A' 758 714 36.55      
5 A' 468 441 1.40      
6 A' 282 266 0.12      
7 A" 1288 1212 57.91      
8 A" 843 793 212.78      
9 A" 377 355 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 4869.7 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 4583.4 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 CCSD/cc-pVTZ
ABC
0.23372 0.10941 0.07799

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.520 0.000
H2 -1.078 1.118 0.000
F3 0.900 1.319 0.000
Cl4 -0.176 -0.474 1.459
Cl5 -0.176 -0.474 -1.459

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08241.33961.76601.7660
H21.08241.98812.34082.3408
F31.33961.98812.54982.5498
Cl41.76602.34082.54982.9190
Cl51.76602.34082.54982.9190

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.884 H2 C1 Cl4 108.116
H2 C1 Cl5 108.116 F3 C1 Cl4 109.611
F3 C1 Cl5 109.611 Cl4 C1 Cl5 111.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability