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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-139.533148
Energy at 298.15K-139.535337
HF Energy-139.140167
Nuclear repulsion energy54.749281
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 MP3/6-31G*
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' 3819 3584 123.43      
2 A' 3232 3033 4.99      
3 A' 1838 1725 321.97      
4 A' 1426 1339 0.94      
5 A' 1055 991 191.42      
6 A' 954 895 13.59      
7 A' 663 622 92.65      
8 A' 343 322 17.64      
9 A" 3311 3108 0.10      
10 A" 828 777 54.44      
11 A" 637 598 96.81      
12 A" 332 311 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 9218.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8652.4 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 MP3/6-31G*
ABC
6.87276 0.26845 0.26438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.394 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.325 0.000
H4 0.040 1.965 0.921
H5 0.040 1.965 -0.921
H6 -0.849 -1.709 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38992.71891.08411.08413.2281
B21.38991.32912.16712.16711.9305
O32.71891.32913.41713.41710.9691
H41.08412.16713.41711.84223.8915
H51.08412.16713.41711.84223.8915
H63.22811.93050.96913.89153.8915

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 121.828
B2 C1 H5 121.828 B2 O3 H6 113.350
H4 C1 H5 116.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability