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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-251.863440
Energy at 298.15K-251.868156
Nuclear repulsion energy115.778477
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=FULL/cc-pVDZ
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' 3896 3703 0.00      
2 A' 1056 1003 0.00      
3 A' 873 830 0.00      
4 A" 690 656 73.05      
5 A" 442 420 340.74      
6 E' 3897 3704 120.20      
6 E' 3897 3704 120.20      
7 E' 1484 1410 382.75      
7 E' 1484 1410 382.75      
8 E' 1051 999 166.26      
8 E' 1051 999 166.26      
9 E' 441 419 27.28      
9 E' 441 419 27.28      
10 E" 537 510 0.00      
10 E" 537 510 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10887.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10347.3 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=FULL/cc-pVDZ
ABC
0.33007 0.33007 0.16503

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

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 -1.192 -0.688 0.000
O4 1.192 -0.688 0.000
H5 -0.911 1.695 0.000
H6 -1.013 -1.637 0.000
H7 1.924 -0.059 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.37671.37671.37671.92471.92471.9247
O21.37672.38452.38450.96533.17912.4002
O31.37672.38452.38452.40020.96533.1791
O41.37672.38452.38453.17912.40020.9653
H51.92470.96532.40023.17913.33363.3336
H61.92473.17910.96532.40023.33363.3336
H71.92472.40023.17910.96533.33363.3336

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 109.275 B1 O3 H6 109.275
B1 O4 H7 109.275 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability