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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-139.720410
Energy at 298.15K-139.722609
HF Energy-139.206573
Nuclear repulsion energy54.904904
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/cc-pVTZ
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' 3886 3658 154.12      
2 A' 3186 2999 6.51      
3 A' 1806 1700 359.30      
4 A' 1384 1303 2.36      
5 A' 1031 970 159.65      
6 A' 946 890 16.77      
7 A' 664 625 74.53      
8 A' 357 336 14.68      
9 A" 3267 3075 0.06      
10 A" 801 754 37.27      
11 A" 612 576 82.64      
12 A" 329 310 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 9134.8 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8597.7 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/cc-pVTZ
ABC
6.94642 0.26954 0.26536

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.393 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.322 0.000
H4 0.040 1.959 0.920
H5 0.040 1.959 -0.920
H6 -0.837 -1.712 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39012.71421.08031.08033.2256
B21.39011.32412.16202.16201.9253
O32.71421.32413.40723.40720.9597
H41.08032.16203.40721.83983.8844
H51.08032.16203.40721.83983.8844
H63.22561.92530.95973.88443.8844

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 121.623
B2 C1 H5 121.623 B2 O3 H6 113.972
H4 C1 H5 116.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability