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

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-139.692090
Energy at 298.15K-139.694265
HF Energy-139.202717
Nuclear repulsion energy55.025298
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 MP3=FULL/TZVP
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' 3932 3671 155.14      
2 A' 3225 3011 6.64      
3 A' 1825 1704 398.95      
4 A' 1391 1298 1.67      
5 A' 1041 972 167.55      
6 A' 958 895 12.13      
7 A' 606 566 90.12      
8 A' 358 334 17.71      
9 A" 3310 3091 0.07      
10 A" 797 745 54.81      
11 A" 616 575 96.33      
12 A" 333 311 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 9195.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8585.8 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 MP3=FULL/TZVP
ABC
6.93612 0.27091 0.26673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.389 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.319 0.000
H4 0.040 1.954 0.919
H5 0.040 1.954 -0.919
H6 -0.841 -1.699 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38682.70771.07901.07903.2111
B21.38681.32092.15762.15761.9156
O32.70771.32093.39963.39960.9593
H41.07902.15763.39961.83813.8687
H51.07902.15763.39961.83813.8687
H63.21111.91560.95933.86873.8687

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 121.594
B2 C1 H5 121.594 B2 O3 H6 113.350
H4 C1 H5 116.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability