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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-138.634387
Energy at 298.15K-138.636709
HF Energy-138.383490
Nuclear repulsion energy54.235467
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 CID/3-21G
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' 3663 3412 87.92      
2 A' 3208 2989 3.69      
3 A' 1872 1744 253.51      
4 A' 1488 1386 5.40      
5 A' 1041 970 230.65      
6 A' 957 891 58.98      
7 A' 809 753 114.79      
8 A' 349 326 20.01      
9 A" 3279 3055 0.46      
10 A" 899 837 67.75      
11 A" 682 636 123.87      
12 A" 336 313 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 9291.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8655.9 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 CID/3-21G
ABC
7.04548 0.26305 0.25897

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 1.407 0.000
B2 0.039 0.014 0.000
O3 0.039 -1.334 0.000
H4 0.039 1.984 0.919
H5 0.039 1.984 -0.919
H6 -0.821 -1.809 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39272.74131.08481.08483.3290
B21.39271.34862.17332.17332.0160
O32.74131.34863.44303.44300.9827
H41.08482.17333.44301.83753.9961
H51.08482.17333.44301.83753.9961
H63.32902.01600.98273.99613.9961

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 122.123
B2 C1 H5 122.123 B2 O3 H6 118.876
H4 C1 H5 115.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability