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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-139.529585
Energy at 298.15K-139.531764
HF Energy-139.139973
Nuclear repulsion energy54.710549
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=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' 3770 3552 142.56      
2 A' 3239 3052 8.67      
3 A' 1829 1723 303.46      
4 A' 1419 1337 1.51      
5 A' 1031 971 183.40      
6 A' 947 892 11.74      
7 A' 650 612 97.43      
8 A' 354 334 19.48      
9 A" 3325 3133 0.09      
10 A" 817 769 54.13      
11 A" 635 598 95.40      
12 A" 328 309 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 9170.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8640.5 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=FULL/6-31G*
ABC
6.84646 0.26818 0.26415

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.395 0.000
B2 0.041 0.005 0.000
O3 0.041 -1.326 0.000
H4 0.041 1.964 0.921
H5 0.041 1.964 -0.921
H6 -0.854 -1.708 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39002.72071.08331.08333.2291
B21.39001.33082.16542.16541.9323
O32.72071.33083.41693.41690.9727
H41.08332.16543.41691.84293.8904
H51.08332.16543.41691.84293.8904
H63.22911.93230.97273.89043.8904

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 121.724
B2 C1 H5 121.724 B2 O3 H6 113.122
H4 C1 H5 116.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability