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

using model chemistry: wB97X-D/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no D*H 1ΣG

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-53.673889
Energy at 298.15K 
HF Energy-53.673889
Nuclear repulsion energy56.105861
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 wB97X-D/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 2114 2114 57.01 40.42 0.11 0.19
2 A1 751 751 15.18 9.40 0.09 0.16
3 A1 537 537 96.11 0.66 0.35 0.52
4 A1 76 76 11.25 1.98 0.67 0.80
5 A2 473 473 0.00 3.51 0.75 0.86
6 B1 498 498 121.17 0.25 0.75 0.86
7 B2 2120 2120 1299.52 1.94 0.75 0.86
8 B2 1249 1249 86.55 0.58 0.75 0.86
9 B2 465 465 12.55 2.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4141.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4141.4 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 wB97X-D/CEP-121G*
ABC
2.23522 0.07707 0.07450

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.527
B2 0.000 1.249 0.069
B3 0.000 -1.249 0.069
O4 0.000 2.401 -0.306
O5 0.000 -2.401 -0.306

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.33021.33022.54122.5412
B21.33022.49761.21153.6689
B31.33022.49763.66891.2115
O42.54121.21153.66894.8017
O52.54123.66891.21154.8017

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 177.887 O1 B3 O5 177.887
B2 O1 B3 139.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.164      
2 B 0.369      
3 B 0.369      
4 O -0.287      
5 O -0.287      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.248 1.248
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.145 0.000 0.000
y 0.000 -42.646 0.000
z 0.000 0.000 -24.993
Traceless
 xyz
x 9.675 0.000 0.000
y 0.000 -18.077 0.000
z 0.000 0.000 8.402
Polar
3z2-r216.805
x2-y218.501
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.576 0.000 0.000
y 0.000 6.596 0.000
z 0.000 0.000 2.866


<r2> (average value of r2) Å2
<r2> 100.453
(<r2>)1/2 10.023

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at wB97X-D/CEP-121G*
 hartrees
Energy at 0K-53.672845
Energy at 298.15K 
HF Energy-53.672845
Nuclear repulsion energy55.803201
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 wB97X-D/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Σg 2116 2116 0.00 45.54 0.12 0.21
2 Σg 675 675 0.00 10.40 0.14 0.25
3 Σu 2152 2152 1742.53 0.00 0.00 0.00
4 Σu 1329 1329 78.55 0.00 0.00 0.00
5 Πg 471 471 0.00 3.98 0.75 0.86
5 Πg 471 471 0.00 3.98 0.75 0.86
6 Πu 466 466 129.41 0.00 0.00 0.00
6 Πu 466 466 129.41 0.00 0.00 0.00
7 Πu 56i 56i 6.48 0.00 0.00 0.00
7 Πu 56i 56i 6.48 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4016.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4016.4 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 wB97X-D/CEP-121G*
B
0.06952

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.000
B2 0.000 0.000 1.315
B3 0.000 0.000 -1.315
O4 0.000 0.000 2.528
O5 0.000 0.000 -2.528

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31491.31492.52782.5278
B21.31492.62981.21293.8427
B31.31492.62983.84271.2129
O42.52781.21293.84275.0557
O52.52783.84271.21295.0557

picture of diboron trioxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 B2 O4 180.000 O1 B3 O5 180.000
B2 O1 B3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.072      
2 B 0.324      
3 B 0.324      
4 O -0.288      
5 O -0.288      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.082 0.000 0.000
y 0.000 -24.082 0.000
z 0.000 0.000 -45.088
Traceless
 xyz
x 10.503 0.000 0.000
y 0.000 10.503 0.000
z 0.000 0.000 -21.006
Polar
3z2-r2-42.011
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.544 0.000 0.000
y 0.000 2.544 0.000
z 0.000 0.000 7.202


<r2> (average value of r2) Å2
<r2> 106.468
(<r2>)1/2 10.318