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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-697.426672
Energy at 298.15K-697.428941
HF Energy-696.796943
Nuclear repulsion energy167.465874
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 QCISD/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' 3224 3035 30.55      
2 A' 1402 1320 102.31      
3 A' 1160 1092 212.26      
4 A' 848 798 133.19      
5 A' 596 562 8.13      
6 A' 419 394 0.70      
7 A" 1430 1346 41.07      
8 A" 1204 1134 195.92      
9 A" 372 350 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 5327.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5015.3 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 QCISD/6-31G**
ABC
0.33714 0.16101 0.11601

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.564 -0.084 0.000
H2 -1.448 0.546 0.000
Cl3 0.882 0.925 0.000
F4 -0.564 -0.876 1.092
F5 -0.564 -0.876 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08581.76391.34881.3488
H21.08582.36081.99921.9992
Cl31.76392.36082.55532.5553
F41.34881.99922.55532.1840
F51.34881.99922.55532.1840

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.573 H2 C1 F4 109.932
H2 C1 Cl5 109.932 F3 C1 F4 109.636
F3 C1 Cl5 109.636 F4 C1 Cl5 108.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability