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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-598.481313
Energy at 298.15K-598.483982
HF Energy-597.981779
Nuclear repulsion energy100.477084
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/aug-cc-pVDZ
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' 3141 3012 18.72      
2 A' 1489 1428 0.26      
3 A' 1370 1314 31.14      
4 A' 1051 1008 165.20      
5 A' 777 745 90.88      
6 A' 385 369 1.50      
7 A" 3235 3102 3.55      
8 A" 1244 1193 2.44      
9 A" 1015 973 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 6852.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6571.8 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/aug-cc-pVDZ
ABC
1.36785 0.18716 0.17025

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.809 0.000
F2 1.383 0.736 0.000
Cl3 -0.694 -0.830 0.000
H4 -0.324 1.317 0.915
H5 -0.324 1.317 -0.915

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.38491.78051.09611.0961
F21.38492.60142.02262.0226
Cl31.78052.60142.36372.3637
H41.09612.02262.36371.8308
H51.09612.02262.36371.8308

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.909 F2 C1 H4 108.668
F2 C1 H5 108.668 Cl3 C1 H4 108.150
Cl3 C1 H5 108.150 H4 C1 H5 113.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability