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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-139.612499
Energy at 298.15K-139.614664
HF Energy-139.188901
Nuclear repulsion energy54.870219
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 MP2/6-311G**
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' 3883 3689 164.20      
2 A' 3205 3045 9.96      
3 A' 1812 1722 328.00      
4 A' 1365 1297 3.68      
5 A' 1057 1004 152.83      
6 A' 942 895 14.14      
7 A' 614 584 88.08      
8 A' 365 347 17.48      
9 A" 3296 3132 0.31      
10 A" 782 743 47.55      
11 A" 624 593 84.97      
12 A" 317 301 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 9130.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8675.5 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 MP2/6-311G**
ABC
6.81870 0.26959 0.26546

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.392 0.000
B2 0.041 0.001 0.000
O3 0.041 -1.324 0.000
H4 0.041 1.958 0.924
H5 0.041 1.958 -0.924
H6 -0.853 -1.682 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39142.71591.08361.08363.2013
B21.39141.32452.16432.16431.9052
O32.71591.32453.40923.40920.9628
H41.08362.16433.40921.84853.8601
H51.08362.16433.40921.84853.8601
H63.20131.90520.96283.86013.8601

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 121.466
B2 C1 H5 121.466 B2 O3 H6 111.839
H4 C1 H5 117.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability