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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-139.626942
Energy at 298.15K-139.629069
HF Energy-139.169488
Nuclear repulsion energy54.212186
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(T)/aug-cc-pVDZ
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' 3801 3658        
2 A' 3153 3034        
3 A' 1743 1678        
4 A' 1347 1297        
5 A' 1035 997        
6 A' 904 870        
7 A' 624 600        
8 A' 336 323        
9 A" 3242 3121        
10 A" 792 762        
11 A" 605 582        
12 A" 321 309        

Unscaled Zero Point Vibrational Energy (zpe) 8950.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8615.3 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(T)/aug-cc-pVDZ
ABC
6.75285 0.26267 0.25858

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.411 0.000
B2 0.040 0.001 0.000
O3 0.040 -1.339 0.000
H4 0.040 1.985 0.933
H5 0.040 1.985 -0.933
H6 -0.848 -1.725 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.41002.75021.09571.09573.2593
B21.41001.34022.19252.19251.9411
O32.75021.34023.45273.45270.9685
H41.09572.19253.45271.86663.9272
H51.09572.19253.45271.86663.9272
H63.25931.94110.96853.92723.9272

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 121.590
B2 C1 H5 121.590 B2 O3 H6 113.468
H4 C1 H5 116.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability