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

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-139.751835
Energy at 298.15K-139.753965
HF Energy-139.207963
Nuclear repulsion energy54.692048
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 QCISD(T)/aug-cc-pVTZ
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' 3825 3698        
2 A' 3156 3051        
3 A' 1772 1713        
4 A' 1360 1315        
5 A' 1006 973        
6 A' 927 896        
7 A' 630 609        
8 A' 341 330        
9 A" 3238 3131        
10 A" 787 760        
11 A" 599 579        
12 A" 319 308        

Unscaled Zero Point Vibrational Energy (zpe) 8979.1 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8681.0 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 QCISD(T)/aug-cc-pVTZ
ABC
6.90475 0.26738 0.26324

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.398 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.327 0.000
H4 0.040 1.966 0.923
H5 0.040 1.966 -0.923
H6 -0.839 -1.721 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39572.72531.08321.08323.2406
B21.39571.32962.16912.16911.9348
O32.72531.32963.41953.41950.9636
H41.08322.16913.41951.84553.9006
H51.08322.16913.41951.84553.9006
H63.24061.93480.96363.90063.9006

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 121.589
B2 C1 H5 121.589 B2 O3 H6 114.118
H4 C1 H5 116.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability