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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-251.850033
Energy at 298.15K-251.854691
Nuclear repulsion energy115.571490
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 MP2/6-31+G**
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' 3920 3687 0.00      
2 A' 1024 963 0.00      
3 A' 874 823 0.00      
4 A" 673 633 99.94      
5 A" 442 416 380.36      
6 E' 3921 3688 129.24      
6 E' 3921 3688 129.24      
7 E' 1457 1371 472.93      
7 E' 1457 1371 472.93      
8 E' 1022 961 173.92      
8 E' 1022 961 173.92      
9 E' 424 399 34.59      
9 E' 424 399 34.59      
10 E" 543 511 0.00      
10 E" 543 511 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10833.8 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10190.2 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 MP2/6-31+G**
ABC
0.32877 0.32877 0.16438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 1.377 0.000
O3 -1.193 -0.689 0.000
O4 1.193 -0.689 0.000
H5 -0.895 1.737 0.000
H6 -1.057 -1.643 0.000
H7 1.952 -0.094 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.37721.37721.37721.95381.95381.9538
O21.37722.38532.38530.96443.20012.4437
O31.37722.38532.38532.44380.96443.2001
O41.37722.38532.38533.20012.44370.9644
H51.95380.96442.44383.20013.38413.3841
H61.95383.20010.96442.44373.38413.3841
H71.95382.44373.20010.96443.38413.3841

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 111.904 B1 O3 H6 111.904
B1 O4 H7 111.904 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability