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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

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

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-275.382409
Energy at 298.15K 
HF Energy-275.382409
Nuclear repulsion energy115.988223
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 B97D3/6-31+G**
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 2053 2018 0.34 96.63 0.16 0.28
2 A1 657 646 0.05 12.42 0.14 0.25
3 A1 462 454 119.90 0.00 0.68 0.81
4 A1 4 4 6.97 0.04 0.68 0.81
5 A2 457 449 0.00 4.93 0.75 0.86
6 B1 462 454 119.13 0.00 0.75 0.86
7 B2 2092 2056 1579.54 0.03 0.75 0.86
8 B2 1285 1263 66.11 0.01 0.75 0.86
9 B2 457 449 0.10 4.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3964.5 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 3896.3 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 B97D3/6-31+G**
ABC
328.92703 0.06883 0.06881

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.044
B2 0.000 1.319 0.005
B3 0.000 -1.319 0.005
O4 0.000 2.541 -0.025
O5 0.000 -2.541 -0.025

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31961.31962.54242.5424
B21.31962.63811.22283.8606
B31.31962.63813.86061.2228
O42.54241.22283.86065.0829
O52.54243.86061.22285.0829

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 179.777 O1 B3 O5 179.777
B2 O1 B3 176.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.822      
2 B 0.914      
3 B 0.914      
4 O -0.503      
5 O -0.503      


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 0.098 0.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.671 0.000 0.000
y 0.000 -45.868 0.000
z 0.000 0.000 -24.677
Traceless
 xyz
x 10.601 0.000 0.000
y 0.000 -21.193 0.000
z 0.000 0.000 10.592
Polar
3z2-r221.184
x2-y221.196
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.878 0.000 0.000
y 0.000 8.463 0.000
z 0.000 0.000 2.880


<r2> (average value of r2) Å2
<r2> 140.590
(<r2>)1/2 11.857

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-275.382410
Energy at 298.15K 
HF Energy-275.382410
Nuclear repulsion energy115.980316
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 B97D3/6-31+G**
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 2054 2018 0.00 96.94 0.16 0.28
2 Σg 657 645 0.00 12.42 0.14 0.25
3 Σu 2092 2056 1581.82 0.00 0.00 0.00
4 Σu 1286 1264 66.47 0.00 0.00 0.00
5 Πg 457 449 0.00 4.93 0.75 0.86
5 Πg 457 449 0.00 4.93 0.75 0.86
6 Πu 462 454 120.02 0.00 0.00 0.00
6 Πu 462 454 120.02 0.00 0.00 0.00
7 Πu 10 10 7.04 0.00 0.00 0.00
7 Πu 10 10 7.04 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3972.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 3903.9 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 B97D3/6-31+G**
B
0.06877

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

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 1.320
B3 0.000 0.000 -1.320
O4 0.000 0.000 2.542
O5 0.000 0.000 -2.542

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31961.31962.54242.5424
B21.31962.63931.22273.8620
B31.31962.63933.86201.2227
O42.54241.22273.86205.0847
O52.54243.86201.22275.0847

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 B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.822      
2 B 0.914      
3 B 0.914      
4 O -0.503      
5 O -0.503      


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 -24.671 0.000 0.000
y 0.000 -24.671 0.000
z 0.000 0.000 -45.881
Traceless
 xyz
x 10.605 0.000 0.000
y 0.000 10.605 0.000
z 0.000 0.000 -21.210
Polar
3z2-r2-42.420
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 2.877 0.000 0.000
y 0.000 2.877 0.000
z 0.000 0.000 8.468


<r2> (average value of r2) Å2
<r2> 140.657
(<r2>)1/2 11.860