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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-139.914554
Energy at 298.15K-139.916728
HF Energy-139.914554
Nuclear repulsion energy54.864326
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 wB97X-D/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' 3843 3645 123.33      
2 A' 3200 3035 4.15      
3 A' 1828 1734 354.14      
4 A' 1393 1321 2.05      
5 A' 1029 976 191.70      
6 A' 951 902 6.88      
7 A' 670 636 101.75      
8 A' 360 341 17.82      
9 A" 3277 3109 0.13      
10 A" 800 759 59.82      
11 A" 613 581 90.63      
12 A" 325 308 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 9143.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8672.9 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 wB97X-D/6-31G*
ABC
6.89467 0.26966 0.26550

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.391 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.322 0.000
H4 0.040 1.964 0.922
H5 0.040 1.964 -0.922
H6 -0.843 -1.710 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38802.71211.08541.08543.2241
B21.38801.32412.16692.16691.9272
O32.71211.32413.41213.41210.9653
H41.08542.16693.41211.84363.8894
H51.08542.16693.41211.84363.8894
H63.22411.92720.96533.88943.8894

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 121.870
B2 C1 H5 121.870 B2 O3 H6 113.738
H4 C1 H5 116.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability