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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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(TQ)=FULL/6-31+G**
 hartrees
Energy at 0K-139.609376
Energy at 298.15K-139.611499
HF Energy-139.160792
Nuclear repulsion energy54.620680
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(TQ)=FULL/6-31+G**
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' 3878 3878        
2 A' 3215 3215        
3 A' 1788 1788        
4 A' 1405 1405        
5 A' 1003 1003        
6 A' 929 929        
7 A' 623 623        
8 A' 315 315        
9 A" 3304 3304        
10 A" 820 820        
11 A" 626 626        
12 A" 329 329        

Unscaled Zero Point Vibrational Energy (zpe) 9117.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9117.8 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(TQ)=FULL/6-31+G**
ABC
6.93287 0.26643 0.26234

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.401 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.328 0.000
H4 0.040 1.969 0.921
H5 0.040 1.969 -0.921
H6 -0.838 -1.730 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39932.72981.08201.08203.2517
B21.39931.33052.17222.17221.9414
O32.72981.33053.42403.42400.9651
H41.08202.17223.42401.84173.9117
H51.08202.17223.42401.84173.9117
H63.25171.94140.96513.91173.9117

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 121.669
B2 C1 H5 121.669 B2 O3 H6 114.560
H4 C1 H5 116.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability