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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-139.845213
Energy at 298.15K 
HF Energy-139.708951
Nuclear repulsion energy54.794226
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 B2PLYP=FULLultrafine/6-31+G**
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' 3858 3858 157.55      
2 A' 3207 3207 6.44      
3 A' 1800 1800 410.59      
4 A' 1385 1385 2.06      
5 A' 981 981 178.52      
6 A' 940 940 9.25      
7 A' 649 649 108.31      
8 A' 352 352 17.84      
9 A" 3289 3289 0.17      
10 A" 805 805 59.59      
11 A" 605 605 102.81      
12 A" 331 331 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 9099.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9099.4 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 B2PLYP=FULLultrafine/6-31+G**
ABC
6.98379 0.26851 0.26430

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.395 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.322 0.000
H4 0.040 1.966 0.920
H5 0.040 1.966 -0.920
H6 -0.830 -1.741 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39242.71711.08261.08263.2545
B21.39241.32472.16782.16781.9485
O32.71711.32473.41383.41380.9650
H41.08262.16783.41381.84013.9168
H51.08262.16783.41381.84013.9168
H63.25451.94850.96503.91683.9168

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 121.799
B2 C1 H5 121.799 B2 O3 H6 115.746
H4 C1 H5 116.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability