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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-139.627461
Energy at 298.15K-139.629585
HF Energy-139.169444
Nuclear repulsion energy54.199231
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 QCISD(T)/aug-cc-pVDZ
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' 3798 3714        
2 A' 3152 3082        
3 A' 1741 1703        
4 A' 1347 1317        
5 A' 1034 1011        
6 A' 902 882        
7 A' 622 609        
8 A' 335 328        
9 A" 3242 3170        
10 A" 791 774        
11 A" 604 591        
12 A" 320 313        

Unscaled Zero Point Vibrational Energy (zpe) 8944.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8745.9 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 QCISD(T)/aug-cc-pVDZ
ABC
6.75195 0.26253 0.25845

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.411 0.000
B2 0.040 0.001 0.000
O3 0.040 -1.340 0.000
H4 0.040 1.985 0.933
H5 0.040 1.985 -0.933
H6 -0.848 -1.725 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.41032.75101.09571.09573.2598
B21.41031.34072.19282.19281.9415
O32.75101.34073.45353.45350.9686
H41.09572.19283.45351.86663.9279
H51.09572.19283.45351.86663.9279
H63.25981.94150.96863.92793.9279

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 121.595
B2 C1 H5 121.595 B2 O3 H6 113.446
H4 C1 H5 116.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability