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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-697.459004
Energy at 298.15K-697.461289
HF Energy-696.809646
Nuclear repulsion energy167.895884
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 MP3=FULL/6-31+G**
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' 3268 3044 13.16      
2 A' 1405 1309 91.36      
3 A' 1153 1074 232.99      
4 A' 859 800 129.14      
5 A' 599 558 7.23      
6 A' 426 397 1.87      
7 A" 1413 1316 26.43      
8 A" 1182 1101 235.60      
9 A" 377 351 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 5340.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4975.2 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 MP3=FULL/6-31+G**
ABC
0.33847 0.16208 0.11673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.569 -0.073 0.000
H2 -1.445 0.561 0.000
Cl3 0.888 0.916 0.000
F4 -0.569 -0.872 1.086
F5 -0.569 -0.872 -1.086

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08101.76111.34811.3481
H21.08102.36001.99981.9998
Cl31.76112.36002.54912.5491
F41.34811.99982.54912.1718
F51.34811.99982.54912.1718

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.957 H2 C1 F4 110.338
H2 C1 Cl5 110.338 F3 C1 F4 109.424
F3 C1 Cl5 109.424 F4 C1 Cl5 107.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability