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

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-139.553114
Energy at 298.15K-139.555233
HF Energy-139.139413
Nuclear repulsion energy54.488146
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)/6-31G*
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' 3728 3576        
2 A' 3178 3048        
3 A' 1800 1726        
4 A' 1407 1350        
5 A' 1046 1003        
6 A' 930 892        
7 A' 640 614        
8 A' 310 297        
9 A" 3257 3124        
10 A" 818 785        
11 A" 642 616        
12 A" 322 309        

Unscaled Zero Point Vibrational Energy (zpe) 9037.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8669.9 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)/6-31G*
ABC
6.79576 0.26584 0.26185

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.401 0.000
B2 0.041 0.003 0.000
O3 0.041 -1.332 0.000
H4 0.041 1.974 0.925
H5 0.041 1.974 -0.925
H6 -0.857 -1.710 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39772.73301.08811.08813.2375
B21.39771.33532.17742.17741.9340
O32.73301.33533.43353.43350.9743
H41.08812.17743.43351.84933.9031
H51.08812.17743.43351.84933.9031
H63.23751.93400.97433.90313.9031

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 121.817
B2 C1 H5 121.817 B2 O3 H6 112.789
H4 C1 H5 116.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability