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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-251.912887
Energy at 298.15K-251.917626
HF Energy-251.245721
Nuclear repulsion energy116.304886
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 MP2/6-311G*
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' 3902 3708 0.00      
2 A' 1055 1003 0.00      
3 A' 881 838 0.00      
4 A" 694 660 122.19      
5 A" 458 435 402.74      
6 E' 3901 3707 96.42      
6 E' 3901 3707 96.42      
7 E' 1486 1412 423.43      
7 E' 1486 1412 423.43      
8 E' 1046 994 191.83      
8 E' 1046 994 191.83      
9 E' 429 408 36.37      
9 E' 429 408 36.37      
10 E" 566 538 0.00      
10 E" 566 538 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10923.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10380.8 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 MP2/6-311G*
ABC
0.33300 0.33300 0.16650

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 1.369 0.000
O3 -1.186 -0.685 0.000
O4 1.186 -0.685 0.000
H5 -0.901 1.701 0.000
H6 -1.022 -1.631 0.000
H7 1.924 -0.070 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.36951.36951.36951.92481.92481.9248
O21.36952.37202.37200.96013.16982.4026
O31.36952.37202.37202.40260.96013.1698
O41.36952.37202.37203.16982.40260.9601
H51.92480.96012.40263.16983.33393.3339
H61.92483.16980.96012.40263.33393.3339
H71.92482.40263.16980.96013.33393.3339

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 110.193 B1 O3 H6 110.193
B1 O4 H7 110.193 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability