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

using model chemistry: B3LYPultrafine/TZVP

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 B3LYPultrafine/TZVP
 hartrees
Energy at 0K-275.647702
Energy at 298.15K 
HF Energy-275.647702
Nuclear repulsion energy117.393106
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 B3LYPultrafine/TZVP
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 2109 2032 44.04 50.07 0.13 0.22
2 A1 736 709 10.69 9.20 0.08 0.14
3 A1 522 503 103.86 0.33 0.53 0.69
4 A1 78 76 11.28 2.01 0.70 0.82
5 A2 472 454 0.00 3.98 0.75 0.86
6 B1 498 480 130.68 0.21 0.75 0.86
7 B2 2109 2032 1351.46 2.15 0.75 0.86
8 B2 1263 1217 84.76 0.34 0.75 0.86
9 B2 463 446 11.42 2.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4124.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3973.8 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 B3LYPultrafine/TZVP
ABC
2.80926 0.07569 0.07370

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.469
B2 0.000 1.262 0.062
B3 0.000 -1.262 0.062
O4 0.000 2.422 -0.273
O5 0.000 -2.422 -0.273

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32591.32592.53342.5334
B21.32592.52371.20783.6992
B31.32592.52373.69921.2078
O42.53341.20783.69924.8441
O52.53343.69921.20784.8441

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 178.241 O1 B3 O5 178.241
B2 O1 B3 144.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.401      
2 B 0.617      
3 B 0.617      
4 O -0.417      
5 O -0.417      


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 1.098 1.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.560 0.000 0.000
y 0.000 -44.148 0.000
z 0.000 0.000 -25.337
Traceless
 xyz
x 10.183 0.000 0.000
y 0.000 -19.200 0.000
z 0.000 0.000 9.017
Polar
3z2-r218.034
x2-y219.588
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.762 0.000 0.000
y 0.000 7.097 0.000
z 0.000 0.000 3.000


<r2> (average value of r2) Å2
<r2> 132.363
(<r2>)1/2 11.505

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at B3LYPultrafine/TZVP
 hartrees
Energy at 0K-275.646841
Energy at 298.15K 
HF Energy-275.646841
Nuclear repulsion energy116.857486
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 B3LYPultrafine/TZVP
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 2111 2034 0.00 70.46 0.15 0.26
2 Σg 675 651 0.00 9.13 0.13 0.24
3 Σu 2135 2057 1674.93 0.00 0.00 0.00
4 Σu 1327 1279 75.63 0.00 0.00 0.00
5 Πg 470 453 0.00 4.42 0.75 0.86
5 Πg 470 453 0.00 4.42 0.75 0.86
6 Πu 486 468 143.48 0.00 0.00 0.00
6 Πu 486 468 143.48 0.00 0.00 0.00
7 Πu 56i 54i 6.51 0.00 0.00 0.00
7 Πu 56i 54i 6.51 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4024.6 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3877.3 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 B3LYPultrafine/TZVP
B
0.06976

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

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 1.314
B3 0.000 0.000 -1.314
O4 0.000 0.000 2.523
O5 0.000 0.000 -2.523

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31421.31422.52302.5230
B21.31422.62831.20893.8372
B31.31422.62833.83721.2089
O42.52301.20893.83725.0461
O52.52303.83721.20895.0461

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 B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.277      
2 B 0.633      
3 B 0.633      
4 O -0.494      
5 O -0.494      


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 -24.534 0.000 0.000
y 0.000 -24.534 0.000
z 0.000 0.000 -46.126
Traceless
 xyz
x 10.796 0.000 0.000
y 0.000 10.796 0.000
z 0.000 0.000 -21.591
Polar
3z2-r2-43.183
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 2.698 0.000 0.000
y 0.000 2.698 0.000
z 0.000 0.000 7.658


<r2> (average value of r2) Å2
<r2> 138.940
(<r2>)1/2 11.787