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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-25.778880
Energy at 298.15K-25.781039
HF Energy-25.549351
Nuclear repulsion energy28.225770
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/CEP-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' 3766 3639 129.62      
2 A' 3164 3057 1.56      
3 A' 1753 1694 316.30      
4 A' 1408 1361 4.77      
5 A' 929 898 121.43      
6 A' 873 843 191.71      
7 A' 685 662 145.36      
8 A' 337 325 23.38      
9 A" 3267 3157 7.43      
10 A" 856 827 65.86      
11 A" 640 619 164.08      
12 A" 327 316 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 9002.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8698.8 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/CEP-31G
ABC
6.99591 0.25314 0.24887

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.037 1.442 0.000
B2 0.037 0.005 0.000
O3 0.037 -1.353 0.000
H4 0.037 2.017 0.939
H5 0.037 2.017 -0.939
H6 -0.787 -1.887 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.43662.79541.10061.10063.4292
B21.43661.35872.21952.21952.0639
O32.79541.35873.49823.49820.9820
H41.10062.21953.49821.87764.0982
H51.10062.21953.49821.87764.0982
H63.42922.06390.98204.09824.0982

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 121.465
B2 C1 H5 121.465 B2 O3 H6 122.889
H4 C1 H5 117.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability