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

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-53.601455
Energy at 298.15K 
HF Energy-53.601455
Nuclear repulsion energy55.184128
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 B3LYP/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 2027 1975 0.00 66.56 0.13 0.22
2 A1 653 636 0.00 11.31 0.14 0.24
3 A1 491 479 129.92 0.00 0.65 0.79
4 A1 85 83 10.00 0.00 0.74 0.85
5 A2 451 439 0.00 5.84 0.75 0.86
6 B1 307 299 19.66 0.00 0.75 0.86
7 B2 2094 2040 1602.59 0.00 0.75 0.86
8 B2 1280 1247 36.86 0.00 0.75 0.86
9 B2 451 439 0.00 5.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3918.9 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 3819.0 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 B3LYP/CEP-121G
B
0.06809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.000
B2 0.000 1.322 -0.000
B3 0.000 -1.322 -0.000
O4 0.000 2.556 0.000
O5 0.000 -2.556 0.000

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32231.32232.55652.5565
B21.32232.64471.23423.8788
B31.32232.64473.87881.2342
O42.55651.23423.87885.1130
O52.55653.87881.23425.1130

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 179.978 O1 B3 O5 179.978
B2 O1 B3 179.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.101      
2 B 0.201      
3 B 0.201      
4 O -0.151      
5 O -0.151      


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 -0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.584 0.000 0.000
y 0.000 -47.376 0.000
z 0.000 0.000 -24.584
Traceless
 xyz
x 11.396 0.000 0.000
y 0.000 -22.792 0.000
z 0.000 0.000 11.396
Polar
3z2-r222.792
x2-y222.792
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.319 0.000 0.000
y 0.000 7.796 0.000
z 0.000 0.000 2.319


<r2> (average value of r2) Å2
<r2> 109.019
(<r2>)1/2 10.441

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-53.601455
Energy at 298.15K 
HF Energy-53.601455
Nuclear repulsion energy55.182995
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 B3LYP/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 2026 1975 0.00 66.56 0.13 0.22
2 Σg 653 636 0.00 11.31 0.14 0.24
3 Σu 2094 2040 1602.45 0.00 0.00 0.00
4 Σu 1280 1247 36.95 0.00 0.00 0.00
5 Πg 451 439 0.00 5.84 0.75 0.86
5 Πg 451 439 0.00 5.84 0.75 0.86
6 Πu 491 479 129.92 0.00 0.00 0.00
6 Πu 491 479 129.92 0.00 0.00 0.00
7 Πu 85 83 10.01 0.00 0.00 0.00
7 Πu 85 83 10.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4053.8 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 3950.4 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 B3LYP/CEP-121G
B
0.06809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 1.322
B3 0.000 0.000 -1.322
O4 0.000 0.000 2.557
O5 0.000 0.000 -2.557

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32241.32242.55652.5565
B21.32242.64481.23423.8789
B31.32242.64483.87891.2342
O42.55651.23423.87895.1131
O52.55653.87891.23425.1131

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 B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.101      
2 B 0.201      
3 B 0.201      
4 O -0.151      
5 O -0.151      


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 -24.584 0.000 0.000
y 0.000 -24.584 0.000
z 0.000 0.000 -47.375
Traceless
 xyz
x 11.396 0.000 0.000
y 0.000 11.396 0.000
z 0.000 0.000 -22.791
Polar
3z2-r2-45.582
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 2.319 0.000 0.000
y 0.000 2.319 0.000
z 0.000 0.000 7.796


<r2> (average value of r2) Å2
<r2> 109.023
(<r2>)1/2 10.441