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 CH2FCl (fluorochloromethane)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-45.378777
Energy at 298.15K-45.381357
HF Energy-45.129205
Nuclear repulsion energy38.541202
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 MP2/CEP-121G
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' 3090 3016 24.43      
2 A' 1485 1450 4.24      
3 A' 1390 1356 46.37      
4 A' 960 937 148.53      
5 A' 710 693 79.12      
6 A' 344 336 3.26      
7 A" 3215 3137 12.17      
8 A" 1203 1174 2.70      
9 A" 991 967 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 6693.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6532.6 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 MP2/CEP-121G
ABC
1.27548 0.17235 0.15668

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.850 0.000
F2 1.447 0.756 0.000
Cl3 -0.731 -0.860 0.000
H4 -0.297 1.353 0.923
H5 -0.297 1.353 -0.923

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.45011.85941.09271.0927
F21.45012.71232.06152.0615
Cl31.85942.71232.43702.4370
H41.09272.06152.43701.8464
H51.09272.06152.43701.8464

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.459 F2 C1 H4 107.503
F2 C1 H5 107.503 Cl3 C1 H4 108.475
Cl3 C1 H5 108.475 H4 C1 H5 115.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability