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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-139.653258
Energy at 298.15K-139.655480
HF Energy-139.164713
Nuclear repulsion energy54.984543
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/6-31G(2df,p)
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' 3901 3688 138.30      
2 A' 3215 3040 7.69      
3 A' 1836 1736 309.21      
4 A' 1387 1311 2.09      
5 A' 1043 986 158.65      
6 A' 954 902 17.62      
7 A' 665 629 74.87      
8 A' 368 348 15.55      
9 A" 3297 3118 0.11      
10 A" 806 762 41.86      
11 A" 632 597 81.76      
12 A" 333 315 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 9218.0 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 8715.6 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/6-31G(2df,p)
ABC
6.93848 0.27056 0.26637

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

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 -1.320 0.000
H4 0.040 1.959 0.919
H5 0.040 1.959 -0.919
H6 -0.840 -1.704 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38722.70851.08191.08193.2150
B21.38721.32132.16262.16261.9186
O32.70851.32133.40513.40510.9597
H41.08192.16263.40511.83893.8773
H51.08192.16263.40511.83893.8773
H63.21501.91860.95973.87733.8773

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 121.805
B2 C1 H5 121.805 B2 O3 H6 113.583
H4 C1 H5 116.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability