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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-139.872236
Energy at 298.15K-139.874380
HF Energy-139.217297
Nuclear repulsion energy55.042164
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)=FULL/cc-pVQZ
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' 3859 3859        
2 A' 3176 3176        
3 A' 1797 1797        
4 A' 1363 1363        
5 A' 1011 1011        
6 A' 941 941        
7 A' 648 648        
8 A' 348 348        
9 A" 3258 3258        
10 A" 780 780        
11 A" 608 608        
12 A" 314 314        

Unscaled Zero Point Vibrational Energy (zpe) 9051.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9051.2 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)=FULL/cc-pVQZ
ABC
6.98758 0.27101 0.26678

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.389 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.317 0.000
H4 0.040 1.955 0.918
H5 0.040 1.955 -0.918
H6 -0.832 -1.716 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38662.70581.07911.07913.2249
B21.38661.31922.15852.15851.9268
O32.70581.31923.39903.39900.9588
H41.07912.15853.39901.83673.8838
H51.07912.15853.39901.83673.8838
H63.22491.92680.95883.88383.8838

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 121.680
B2 C1 H5 121.680 B2 O3 H6 114.587
H4 C1 H5 116.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability