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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-1057.678347
Energy at 298.15K-1057.680392
HF Energy-1056.917409
Nuclear repulsion energy211.471518
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=FULL/6-311G**
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' 3221 3055 9.84      
2 A' 1383 1312 25.66      
3 A' 1127 1069 196.90      
4 A' 769 730 40.20      
5 A' 473 448 1.57      
6 A' 295 280 0.05      
7 A" 1327 1259 75.07      
8 A" 854 810 252.06      
9 A" 384 364 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 4915.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4663.2 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 MP2=FULL/6-311G**
ABC
0.23453 0.10930 0.07801

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.512 0.000
H2 -1.071 1.129 0.000
F3 0.910 1.309 0.000
Cl4 -0.178 -0.470 1.461
Cl5 -0.178 -0.470 -1.461

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08531.34851.76031.7603
H21.08531.98972.34262.3426
F31.34851.98972.54582.5458
Cl41.76032.34262.54582.9214
Cl51.76032.34262.54582.9214

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.194 H2 C1 Cl4 108.483
H2 C1 Cl5 108.483 F3 C1 Cl4 109.237
F3 C1 Cl5 109.237 Cl4 C1 Cl5 112.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability