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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-251.854265
Energy at 298.15K-251.858973
Nuclear repulsion energy115.713700
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/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' 3894 3709 0.00      
2 A' 1055 1005 0.00      
3 A' 872 831 0.00      
4 A" 688 656 72.62      
5 A" 440 419 340.93      
6 E' 3894 3709 119.80      
6 E' 3894 3709 119.80      
7 E' 1482 1411 382.98      
7 E' 1482 1411 382.98      
8 E' 1050 1000 165.90      
8 E' 1050 1000 165.90      
9 E' 440 419 27.26      
9 E' 440 419 27.26      
10 E" 535 509 0.00      
10 E" 535 509 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10875.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 10358.8 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/cc-pVDZ
ABC
0.32969 0.32969 0.16485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 -1.193 -0.689 0.000
O4 1.193 -0.689 0.000
H5 -0.911 1.697 0.000
H6 -1.014 -1.638 0.000
H7 1.925 -0.059 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.37751.37751.37751.92591.92591.9259
O21.37752.38592.38590.96573.18092.4018
O31.37752.38592.38592.40180.96573.1809
O41.37752.38592.38593.18092.40180.9657
H51.92590.96572.40183.18093.33583.3358
H61.92593.18090.96572.40183.33583.3358
H71.92592.40183.18090.96573.33583.3358

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 109.294 B1 O3 H6 109.294
B1 O4 H7 109.294 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability