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

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-139.787688
Energy at 298.15K-139.789832
HF Energy-139.217475
Nuclear repulsion energy54.875630
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 CCSD(T)/aug-cc-pVQZ
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' 3847 3699        
2 A' 3161 3039        
3 A' 1782 1713        
4 A' 1359 1307        
5 A' 1009 970        
6 A' 934 898        
7 A' 634 610        
8 A' 348 335        
9 A" 3245 3120        
10 A" 788 757        
11 A" 601 578        
12 A" 323 310        

Unscaled Zero Point Vibrational Energy (zpe) 9015.5 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8667.5 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 CCSD(T)/aug-cc-pVQZ
ABC
6.94238 0.26931 0.26510

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.393 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.321 0.000
H4 0.040 1.960 0.922
H5 0.040 1.960 -0.922
H6 -0.834 -1.720 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39162.71481.08201.08203.2340
B21.39161.32322.16462.16461.9312
O32.71481.32323.40873.40870.9608
H41.08202.16463.40871.84323.8936
H51.08202.16463.40871.84323.8936
H63.23401.93120.96083.89363.8936

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 121.600
B2 C1 H5 121.600 B2 O3 H6 114.524
H4 C1 H5 116.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability