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

using model chemistry: CCSD=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 CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-139.847889
Energy at 298.15K-139.850091
HF Energy-139.217586
Nuclear repulsion energy55.203983
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 CCSD=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' 3910 3910 165.05      
2 A' 3199 3199 7.52      
3 A' 1820 1820 390.32      
4 A' 1384 1384 2.21      
5 A' 1022 1022 169.47      
6 A' 956 956 15.38      
7 A' 675 675 76.77      
8 A' 366 366 14.93      
9 A" 3279 3279 0.19      
10 A" 794 794 38.19      
11 A" 609 609 83.39      
12 A" 325 325 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 9169.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9169.7 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 CCSD=FULL/cc-pVQZ
ABC
7.04382 0.27264 0.26834

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 1.384 0.000
B2 0.039 0.002 0.000
O3 0.039 -1.313 0.000
H4 0.039 1.951 0.916
H5 0.039 1.951 -0.916
H6 -0.826 -1.718 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38222.69711.07721.07723.2211
B21.38221.31492.15332.15331.9258
O32.69711.31493.38973.38970.9555
H41.07722.15333.38971.83243.8795
H51.07722.15333.38971.83243.8795
H63.22111.92580.95553.87953.8795

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 121.726
B2 C1 H5 121.726 B2 O3 H6 115.120
H4 C1 H5 116.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability