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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-595.270226
Energy at 298.15K-595.272758
HF Energy-594.992027
Nuclear repulsion energy96.253990
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 QCISD/3-21G
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' 3129 3032 14.53      
2 A' 1571 1522 0.97      
3 A' 1378 1336 56.28      
4 A' 1109 1074 109.12      
5 A' 627 608 82.16      
6 A' 320 311 2.90      
7 A" 3210 3111 12.47      
8 A" 1254 1216 2.02      
9 A" 981 950 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 6789.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6580.2 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 QCISD/3-21G
ABC
1.29995 0.16852 0.15374

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.885 0.000
F2 1.393 0.845 0.000
Cl3 -0.691 -0.917 0.000
H4 -0.391 1.333 0.912
H5 -0.391 1.333 -0.912

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.39311.92991.08841.0884
F21.39312.72862.06172.0617
Cl31.92992.72862.44562.4456
H41.08842.06172.44561.8236
H51.08842.06172.44561.8236

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.335 F2 C1 H4 111.783
F2 C1 H5 111.783 Cl3 C1 H4 104.782
Cl3 C1 H5 104.782 H4 C1 H5 113.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability