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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-139.542355
Energy at 298.15K-139.544519
HF Energy-139.139709
Nuclear repulsion energy54.576099
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3762 3582 109.66      
2 A' 3195 3043 3.05      
3 A' 1814 1727 291.77      
4 A' 1418 1350 0.98      
5 A' 1052 1002 180.31      
6 A' 938 894 14.49      
7 A' 662 630 87.33      
8 A' 327 311 16.73      
9 A" 3273 3117 0.69      
10 A" 825 786 49.05      
11 A" 642 611 94.91      
12 A" 329 313 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 9117.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8682.8 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/6-31G*
ABC
6.82739 0.26672 0.26271

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.398 0.000
B2 0.041 0.004 0.000
O3 0.041 -1.330 0.000
H4 0.041 1.972 0.923
H5 0.041 1.972 -0.923
H6 -0.854 -1.710 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39422.72811.08671.08673.2344
B21.39421.33392.17352.17351.9335
O32.72811.33393.42823.42820.9724
H41.08672.17353.42821.84613.8997
H51.08672.17353.42821.84613.8997
H63.23441.93350.97243.89973.8997

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 121.856
B2 C1 H5 121.856 B2 O3 H6 113.004
H4 C1 H5 116.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability