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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-138.668279
Energy at 298.15K-138.670511
HF Energy-138.382074
Nuclear repulsion energy53.827603
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 MP4/3-21G
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' 3507 3401        
2 A' 3141 3046        
3 A' 1815 1760        
4 A' 1458 1414        
5 A' 1030 999        
6 A' 921 893        
7 A' 753 731        
8 A' 316 306        
9 A" 3215 3118        
10 A" 878 851        
11 A" 690 669        
12 A" 320 310        

Unscaled Zero Point Vibrational Energy (zpe) 9021.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8748.7 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 MP4/3-21G
ABC
6.89082 0.25912 0.25523

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.418 0.000
B2 0.040 0.014 0.000
O3 0.040 -1.346 0.000
H4 0.040 1.997 0.924
H5 0.040 1.997 -0.924
H6 -0.842 -1.803 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40392.76351.09001.09003.3392
B21.40391.35962.18742.18742.0195
O32.76351.35963.46773.46770.9934
H41.09002.18743.46771.84724.0084
H51.09002.18743.46771.84724.0084
H63.33922.01950.99344.00844.0084

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 122.080
B2 C1 H5 122.080 B2 O3 H6 117.398
H4 C1 H5 115.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability