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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-25.958106
Energy at 298.15K-25.960196
HF Energy-25.600631
Nuclear repulsion energy28.610696
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/CEP-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' 3796 3604 154.54      
2 A' 3213 3051 5.52      
3 A' 1788 1697 365.24      
4 A' 1391 1320 2.20      
5 A' 1008 957 180.07      
6 A' 925 878 10.47      
7 A' 586 557 110.63      
8 A' 329 313 20.22      
9 A" 3313 3146 0.74      
10 A" 816 775 54.48      
11 A" 619 588 106.32      
12 A" 323 307 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 9053.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8595.3 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/CEP-31G*
ABC
6.67153 0.26139 0.25738

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.417 0.000
B2 0.041 -0.004 0.000
O3 0.041 -1.341 0.000
H4 0.041 1.984 0.936
H5 0.041 1.984 -0.936
H6 -0.860 -1.722 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.42102.75881.09421.09423.2663
B21.42101.33782.19702.19701.9403
O32.75881.33783.45473.45470.9777
H41.09422.19703.45471.87193.9274
H51.09422.19703.45471.87193.9274
H63.26631.94030.97773.92743.9274

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 121.195
B2 C1 H5 121.195 B2 O3 H6 112.931
H4 C1 H5 117.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability