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

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-139.589840
Energy at 298.15K-139.592011
HF Energy-139.159518
Nuclear repulsion energy54.470136
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-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' 3851 3851 139.92      
2 A' 3199 3199 4.51      
3 A' 1795 1795 312.92      
4 A' 1363 1363 1.07      
5 A' 1067 1067 145.95      
6 A' 931 931 16.78      
7 A' 639 639 67.68      
8 A' 342 342 12.92      
9 A" 3291 3291 0.00      
10 A" 804 804 37.35      
11 A" 633 633 81.55      
12 A" 322 322 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 9118.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9118.1 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-pVDZ
ABC
6.69565 0.26567 0.26156

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.403 0.000
B2 0.041 -0.001 0.000
O3 0.041 -1.334 0.000
H4 0.041 1.974 0.934
H5 0.041 1.974 -0.934
H6 -0.859 -1.689 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40372.73611.09431.09433.2197
B21.40371.33242.18432.18431.9126
O32.73611.33243.43633.43630.9674
H41.09432.18433.43631.86723.8851
H51.09432.18433.43631.86723.8851
H63.21971.91260.96743.88513.8851

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 121.449
B2 C1 H5 121.449 B2 O3 H6 111.546
H4 C1 H5 117.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability