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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CCSD=FULL/aug-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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-1057.914453
Energy at 298.15K-1057.916487
HF Energy-1056.966634
Nuclear repulsion energy212.259539
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=FULL/aug-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' 3219 3061 0.98      
2 A' 1375 1308 13.60      
3 A' 1142 1086 172.12      
4 A' 765 728 32.60      
5 A' 473 450 1.15      
6 A' 285 271 0.05      
7 A" 1305 1241 52.62      
8 A" 856 814 202.51      
9 A" 382 363 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 4900.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4660.2 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 CCSD=FULL/aug-cc-pVTZ
ABC
0.23547 0.11037 0.07866

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.518 0.000
H2 -1.070 1.121 0.000
F3 0.902 1.310 0.000
Cl4 -0.176 -0.471 1.453
Cl5 -0.176 -0.471 -1.453

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07771.33791.75801.7580
H21.07771.98122.33322.3332
F31.33791.98122.53922.5392
Cl41.75802.33322.53922.9061
Cl51.75802.33322.53922.9061

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.744 H2 C1 Cl4 108.333
H2 C1 Cl5 108.333 F3 C1 Cl4 109.460
F3 C1 Cl5 109.460 Cl4 C1 Cl5 111.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability