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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-139.559220
Energy at 298.15K-139.561345
HF Energy-139.160830
Nuclear repulsion energy54.656135
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 MP2/6-31+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' 3888 3657 177.23      
2 A' 3252 3059 8.00      
3 A' 1799 1693 402.01      
4 A' 1401 1318 0.86      
5 A' 985 926 174.24      
6 A' 937 882 12.09      
7 A' 616 580 106.47      
8 A' 337 317 19.91      
9 A" 3347 3148 0.56      
10 A" 810 762 58.34      
11 A" 612 576 103.93      
12 A" 324 304 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 9154.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8610.4 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 MP2/6-31+G**
ABC
6.93541 0.26691 0.26280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.400 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.327 0.000
H4 0.040 1.965 0.921
H5 0.040 1.965 -0.921
H6 -0.838 -1.731 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39632.72751.08051.08053.2522
B21.39631.33122.16692.16691.9445
O32.72751.33123.41903.41900.9659
H41.08052.16693.41901.84173.9094
H51.08052.16693.41901.84173.9094
H63.25221.94450.96593.90943.9094

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 121.540
B2 C1 H5 121.540 B2 O3 H6 114.727
H4 C1 H5 116.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability