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: CID/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 CID/6-31G*
 hartrees
Energy at 0K-598.342507
Energy at 298.15K-598.345231
HF Energy-597.936295
Nuclear repulsion energy101.615808
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 CID/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' 3220 2974 27.11      
2 A' 1595 1473 1.05      
3 A' 1475 1363 60.55      
4 A' 1171 1082 158.92      
5 A' 820 757 87.08      
6 A' 402 372 2.18      
7 A" 3298 3046 15.23      
8 A" 1321 1220 2.78      
9 A" 1077 994 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 7189.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6640.7 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 CID/6-31G*
ABC
1.40334 0.19123 0.17395

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.802 0.000
F2 1.360 0.738 0.000
Cl3 -0.681 -0.828 0.000
H4 -0.333 1.310 0.899
H5 -0.333 1.310 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36101.76631.08481.0848
F21.36102.57201.99981.9998
Cl31.76632.57202.34522.3452
H41.08481.99982.34521.7975
H51.08481.99982.34521.7975

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.980 F2 C1 H4 109.181
F2 C1 H5 109.181 Cl3 C1 H4 108.297
Cl3 C1 H5 108.297 H4 C1 H5 111.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability