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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: MP4=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-139.564511
Energy at 298.15K-139.566654
HF Energy-139.139619
Nuclear repulsion energy54.565990
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/6-31G*
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' 3742 3598        
2 A' 3189 3066        
3 A' 1810 1741        
4 A' 1407 1353        
5 A' 1038 998        
6 A' 934 898        
7 A' 642 618        
8 A' 328 315        
9 A" 3269 3143        
10 A" 816 784        
11 A" 642 617        
12 A" 324 311        

Unscaled Zero Point Vibrational Energy (zpe) 9069.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8721.2 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/6-31G*
ABC
6.81135 0.26670 0.26270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.398 0.000
B2 0.041 0.004 0.000
O3 0.041 -1.330 0.000
H4 0.041 1.972 0.924
H5 0.041 1.972 -0.924
H6 -0.856 -1.709 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39452.72811.08741.08743.2336
B21.39451.33362.17422.17421.9330
O32.72811.33363.42873.42870.9738
H41.08742.17423.42871.84723.8992
H51.08742.17423.42871.84723.8992
H63.23361.93300.97383.89923.8992

picture of hydroxy(methylene)borane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 O3 180.000 B2 C1 H4 121.851
B2 C1 H5 121.851 B2 O3 H6 112.874
H4 C1 H5 116.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability