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

using model chemistry: QCISD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-139.596718
Energy at 298.15K-139.598829
HF Energy-139.158893
Nuclear repulsion energy54.294272
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)/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' 3811 3633        
2 A' 3174 3025        
3 A' 1771 1688        
4 A' 1348 1284        
5 A' 1057 1008        
6 A' 916 873        
7 A' 612 583        
8 A' 321 306        
9 A" 3267 3114        
10 A" 794 757        
11 A" 632 602        
12 A" 313 298        

Unscaled Zero Point Vibrational Energy (zpe) 9007.6 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 8585.2 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)/cc-pVDZ
ABC
6.64131 0.26387 0.25982

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.408 0.000
B2 0.041 -0.002 0.000
O3 0.041 -1.339 0.000
H4 0.041 1.979 0.936
H5 0.041 1.979 -0.936
H6 -0.865 -1.686 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40942.74621.09691.09693.2238
B21.40941.33692.19092.19091.9126
O32.74621.33693.44723.44720.9701
H41.09692.19093.44721.87263.8900
H51.09692.19093.44721.87263.8900
H63.22381.91260.97013.89003.8900

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 121.394
B2 C1 H5 121.394 B2 O3 H6 111.003
H4 C1 H5 117.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability