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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-139.499046
Energy at 298.15K-139.501296
HF Energy-139.140541
Nuclear repulsion energy54.920751
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/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' 3886 3589 141.83      
2 A' 3267 3017 4.57      
3 A' 1861 1719 355.69      
4 A' 1448 1338 0.56      
5 A' 1061 980 201.18      
6 A' 968 894 10.36      
7 A' 703 650 98.10      
8 A' 367 339 18.68      
9 A" 3345 3090 0.24      
10 A" 840 776 58.70      
11 A" 633 585 100.29      
12 A" 340 314 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 9359.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8645.3 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/6-31G*
ABC
6.93497 0.27009 0.26595

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.389 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.321 0.000
H4 0.040 1.960 0.919
H5 0.040 1.960 -0.919
H6 -0.842 -1.711 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38532.71031.08131.08133.2231
B21.38531.32502.16072.16071.9284
O32.71031.32503.40693.40690.9646
H41.08132.16073.40691.83713.8851
H51.08132.16073.40691.83713.8851
H63.22311.92840.96463.88513.8851

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 121.843
B2 C1 H5 121.843 B2 O3 H6 113.826
H4 C1 H5 116.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability