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All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-2711.741683
Energy at 298.15K-2711.747146
HF Energy-2710.974241
Nuclear repulsion energy165.540690
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 MP4=FULL/cc-pVTZ
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' 3126 3010        
2 A' 1513 1457        
3 A' 1352 1302        
4 A' 1101 1060        
5 A' 663 639        
6 A' 316 305        
7 A" 3189 3070        
8 A" 1264 1217        
9 A" 946 911        

Unscaled Zero Point Vibrational Energy (zpe) 6735.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6485.2 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 MP4=FULL/cc-pVTZ
ABC
1.35029 0.12537 0.11733

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.514 -1.108 0.000
F2 -0.585 -1.909 0.000
Br3 0.000 0.754 0.000
H4 1.089 -1.279 0.900
H5 1.089 -1.279 -0.900

Atom - Atom Distances (Å)
  C1 F2 Br3 H4 H5
C11.35991.93201.08191.0819
F21.35992.72692.00242.0024
Br31.93202.72692.47612.4761
H41.08192.00242.47611.8007
H51.08192.00242.47611.8007

picture of Methane, bromofluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 110.658 F2 C1 H4 109.654
F2 C1 H5 109.654 Br3 C1 H4 107.085
Br3 C1 H5 107.085 H4 C1 H5 112.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability