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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-139.582847
Energy at 298.15K-139.585041
HF Energy-139.177010
Nuclear repulsion energy54.874831
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 MP2/6-311G*
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' 3846 3654 141.22      
2 A' 3200 3041 8.69      
3 A' 1814 1724 332.57      
4 A' 1395 1326 4.68      
5 A' 1030 979 185.96      
6 A' 944 897 7.74      
7 A' 624 593 104.02      
8 A' 364 346 20.01      
9 A" 3289 3125 0.19      
10 A" 814 773 54.39      
11 A" 641 609 104.72      
12 A" 331 314 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 9144.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8690.2 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 MP2/6-311G*
ABC
6.91743 0.26945 0.26525

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.393 0.000
B2 0.040 0.001 0.000
O3 0.040 -1.321 0.000
H4 0.040 1.962 0.922
H5 0.040 1.962 -0.922
H6 -0.838 -1.714 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39182.71391.08371.08373.2287
B21.39181.32212.16732.16731.9270
O32.71391.32213.41043.41040.9623
H41.08372.16733.41041.84403.8908
H51.08372.16733.41041.84403.8908
H63.22871.92700.96233.89083.8908

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 121.706
B2 C1 H5 121.706 B2 O3 H6 114.109
H4 C1 H5 116.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability