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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-139.575910
Energy at 298.15K-139.578121
HF Energy-139.152210
Nuclear repulsion energy54.935139
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 MP3=FULL/6-31G**
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' 3965 3965 122.75      
2 A' 3275 3275 4.36      
3 A' 1849 1849 324.58      
4 A' 1432 1432 0.28      
5 A' 1048 1048 184.65      
6 A' 959 959 14.08      
7 A' 663 663 81.96      
8 A' 353 353 17.13      
9 A" 3363 3363 0.26      
10 A" 827 827 51.13      
11 A" 639 639 93.19      
12 A" 332 332 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 9352.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9352.3 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 MP3=FULL/6-31G**
ABC
6.96619 0.26979 0.26567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.391 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.322 0.000
H4 0.040 1.957 0.917
H5 0.040 1.957 -0.917
H6 -0.840 -1.706 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38742.71331.07731.07733.2200
B21.38741.32592.15782.15781.9232
O32.71331.32593.40503.40500.9601
H41.07732.15783.40501.83343.8776
H51.07732.15783.40501.83343.8776
H63.22001.92320.96013.87763.8776

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 121.692
B2 C1 H5 121.692 B2 O3 H6 113.593
H4 C1 H5 116.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability