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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-251.457584
Energy at 298.15K-251.462344
Nuclear repulsion energy114.573640
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 CID/6-31G
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' 3889 3637 0.00      
2 A' 1043 976 0.00      
3 A' 861 805 0.00      
4 A" 680 636 403.23      
5 A" 514 481 409.01      
6 E' 3885 3633 105.71      
6 E' 3885 3633 105.71      
7 E' 1476 1380 440.42      
7 E' 1476 1380 440.42      
8 E' 1028 961 296.15      
8 E' 1028 961 296.15      
9 E' 418 391 39.99      
9 E' 418 391 39.99      
10 E" 584 546 0.00      
10 E" 584 546 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10884.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 10178.8 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 CID/6-31G
ABC
0.32250 0.32250 0.16125

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
O2 0.000 1.386 0.000
O3 -1.200 -0.693 0.000
O4 1.200 -0.693 0.000
H5 -0.851 1.839 0.000
H6 -1.167 -1.656 0.000
H7 2.018 -0.183 0.000

Atom - Atom Distances (Å)
  B1 O2 O3 O4 H5 H6 H7
B11.38561.38561.38562.02632.02632.0263
O21.38562.40002.40000.96413.25822.5558
O31.38562.40002.40002.55580.96413.2582
O41.38562.40002.40003.25822.55580.9641
H52.02630.96412.55583.25823.50973.5097
H62.02633.25820.96412.55583.50973.5097
H72.02632.55583.25820.96413.50973.5097

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 118.053 B1 O3 H6 118.053
B1 O4 H7 118.053 O2 B1 O3 120.000
O2 B1 O4 120.000 O3 B1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability