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All results from a given calculation for H3BO3 (Boric acid)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-251.809041
Energy at 298.15K-251.813725
Nuclear repulsion energy115.744914
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/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' 3819 3636 0.00      
2 A' 1069 1018 0.00      
3 A' 883 840 0.00      
4 A" 678 646 130.02      
5 A" 444 422 372.72      
6 E' 3818 3636 92.37      
6 E' 3818 3636 92.37      
7 E' 1502 1430 433.35      
7 E' 1502 1430 433.35      
8 E' 1063 1012 189.94      
8 E' 1063 1012 189.94      
9 E' 428 407 32.37      
9 E' 428 407 32.37      
10 E" 550 524 0.00      
10 E" 550 524 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10806.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10291.2 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/6-31G*
ABC
0.33024 0.33024 0.16512

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 1.375 0.000
O3 -1.191 -0.687 0.000
O4 1.191 -0.687 0.000
H5 -0.907 1.717 0.000
H6 -1.034 -1.644 0.000
H7 1.941 -0.073 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.37481.37481.37481.94201.94201.9420
O21.37482.38122.38120.96953.19092.4212
O31.37482.38122.38122.42120.96953.1909
O41.37482.38122.38123.19092.42120.9695
H51.94200.96952.42123.19093.36363.3636
H61.94203.19090.96952.42123.36363.3636
H71.94202.42123.19090.96953.36363.3636

picture of Boric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 O2 H5 110.683 B1 O3 H6 110.682
B1 O4 H7 110.683 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability