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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-139.752407
Energy at 298.15K-139.754554
HF Energy-139.217626
Nuclear repulsion energy54.962191
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/aug-cc-pVQZ
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' 3851 3658 185.05      
2 A' 3199 3038 12.50      
3 A' 1793 1703 398.87      
4 A' 1357 1289 2.52      
5 A' 993 943 157.98      
6 A' 941 894 17.42      
7 A' 624 593 73.46      
8 A' 368 350 16.78      
9 A" 3290 3124 1.23      
10 A" 779 740 33.02      
11 A" 591 562 81.45      
12 A" 320 304 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 9053.1 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8597.7 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/aug-cc-pVQZ
ABC
6.95697 0.27027 0.26604

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.391 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.319 0.000
H4 0.040 1.955 0.921
H5 0.040 1.955 -0.921
H6 -0.834 -1.721 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38842.71011.07931.07933.2322
B21.38841.32172.15802.15801.9322
O32.71011.32173.40043.40040.9614
H41.07932.15803.40041.84123.8882
H51.07932.15803.40041.84123.8882
H63.23221.93220.96143.88823.8882

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 121.462
B2 C1 H5 121.462 B2 O3 H6 114.706
H4 C1 H5 117.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability