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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-247.948736
Energy at 298.15K-247.953335
Nuclear repulsion energy114.881260
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 MP2/STO-3G
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' 3951 3445 0.00      
2 A' 1262 1100 0.00      
3 A' 930 811 0.00      
4 A" 637 556 88.91      
5 A" 558 486 178.65      
6 E' 3964 3456 22.51      
6 E' 3964 3456 22.51      
7 E' 1667 1453 230.07      
7 E' 1667 1453 230.07      
8 E' 1211 1056 142.64      
8 E' 1211 1056 142.64      
9 E' 426 372 16.43      
9 E' 426 372 16.43      
10 E" 593 517 0.00      
10 E" 593 517 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11529.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 10052.4 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 MP2/STO-3G
ABC
0.32738 0.32738 0.16369

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 1.383 0.000
O3 -1.198 -0.691 0.000
O4 1.198 -0.691 0.000
H5 -0.966 1.666 0.000
H6 -0.960 -1.669 0.000
H7 1.926 0.003 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.38291.38291.38291.92591.92591.9259
O21.38292.39532.39531.00653.19992.3691
O31.38292.39532.39532.36911.00653.1999
O41.38292.39532.39533.19992.36911.0065
H51.92591.00652.36913.19993.33573.3357
H61.92593.19991.00652.36913.33573.3357
H71.92592.36913.19991.00653.33573.3357

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 106.349 B1 O3 H6 106.349
B1 O4 H7 106.349 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability