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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-598.544802
Energy at 298.15K-598.547500
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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' 3140 2969 20.93      
2 A' 1549 1464 0.43      
3 A' 1420 1343 47.72      
4 A' 1162 1099 146.30      
5 A' 783 741 81.70      
6 A' 392 371 1.28      
7 A" 3215 3040 10.14      
8 A" 1295 1224 2.94      
9 A" 1036 980 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 6995.4 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 6614.1 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 CCSD/6-31G(2df,p)
ABC
1.41039 0.19051 0.17350

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.807 0.000
F2 1.348 0.758 0.000
Cl3 -0.672 -0.839 0.000
H4 -0.354 1.304 0.902
H5 -0.354 1.304 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.34861.77801.08901.0890
F21.34862.57482.00192.0019
Cl31.77802.57482.34722.3472
H41.08902.00192.34721.8034
H51.08902.00192.34721.8034

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.117 F2 C1 H4 109.968
F2 C1 H5 109.968 Cl3 C1 H4 107.465
Cl3 C1 H5 107.465 H4 C1 H5 111.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability