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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-139.346502
Energy at 298.15K-139.348766
HF Energy-139.090926
Nuclear repulsion energy54.258747
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 CISD/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' 3811 3574 114.91      
2 A' 3210 3010 2.48      
3 A' 1809 1697 282.08      
4 A' 1464 1373 2.61      
5 A' 1007 944 230.59      
6 A' 914 857 97.79      
7 A' 792 743 120.15      
8 A' 336 315 21.67      
9 A" 3288 3083 2.06      
10 A" 880 825 71.38      
11 A" 659 618 153.55      
12 A" 338 317 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 9254.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8678.5 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 CISD/6-31G
ABC
7.24792 0.26249 0.25812

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.037 1.410 0.000
B2 0.037 0.014 0.000
O3 0.037 -1.332 0.000
H4 0.037 1.989 0.920
H5 0.037 1.989 -0.920
H6 -0.779 -1.852 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39642.74211.08681.08683.3630
B21.39641.34572.17862.17862.0367
O32.74211.34573.44563.44560.9676
H41.08682.17863.44561.84024.0330
H51.08682.17863.44561.84024.0330
H63.36302.03670.96764.03304.0330

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 122.154
B2 C1 H5 122.154 B2 O3 H6 122.544
H4 C1 H5 115.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability