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All results from a given calculation for B2O3 (diboron trioxide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-275.180804
Energy at 298.15K-275.175147
HF Energy-274.135117
Nuclear repulsion energy118.860072
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 HF/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 A1 2283 2151 62.05 23.65 0.11 0.20
2 A1 783 738 19.22 5.10 0.10 0.18
3 A1 582 549 163.88 0.35 0.41 0.58
4 A1 83 78 14.13 0.87 0.68 0.81
5 A2 508 478 0.00 2.34 0.75 0.86
6 B1 553 521 199.12 0.12 0.75 0.86
7 B2 2273 2142 1625.12 1.07 0.75 0.86
8 B2 1354 1276 80.48 0.37 0.75 0.86
9 B2 501 472 16.45 1.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4460.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4202.6 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/6-31G*
ABC
1.86054 0.07812 0.07497

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.578
B2 0.000 1.236 0.075
B3 0.000 -1.236 0.075
O4 0.000 2.386 -0.336
O5 0.000 -2.386 -0.336

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.33451.33452.55492.5549
B21.33452.47221.22103.6454
B31.33452.47223.64541.2210
O42.55491.22103.64544.7723
O52.55493.64541.22104.7723

picture of diboron trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 B2 O4 178.596 O1 B3 O5 178.596
B2 O1 B3 144.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability