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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-138.641004
Energy at 298.15K-138.643275
HF Energy-138.382840
Nuclear repulsion energy54.032228
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 MP2/3-21G*
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' 3562 3388 95.82      
2 A' 3198 3042 5.88      
3 A' 1841 1751 223.70      
4 A' 1477 1405 6.60      
5 A' 1024 974 207.63      
6 A' 938 892 57.22      
7 A' 770 733 116.26      
8 A' 342 326 20.82      
9 A" 3274 3115 0.04      
10 A" 886 843 61.22      
11 A" 683 649 116.79      
12 A" 326 310 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 9160.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8714.6 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 MP2/3-21G*
ABC
6.96233 0.26112 0.25715

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.413 0.000
B2 0.040 0.014 0.000
O3 0.040 -1.340 0.000
H4 0.040 1.988 0.921
H5 0.040 1.988 -0.921
H6 -0.833 -1.807 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39852.75241.08581.08583.3360
B21.39851.35392.17822.17822.0196
O32.75241.35393.45293.45290.9903
H41.08582.17823.45291.84174.0016
H51.08582.17823.45291.84174.0016
H63.33602.01960.99034.00164.0016

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 121.998
B2 C1 H5 121.998 B2 O3 H6 118.155
H4 C1 H5 116.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability