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

using model chemistry: BLYP/STO-3G

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 BLYP/STO-3G
 hartrees
Energy at 0K-271.722920
Energy at 298.15K 
HF Energy-271.722920
Nuclear repulsion energy115.015169
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 BLYP/STO-3G
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 2125 1966 7.63 16.21 0.25 0.40
2 A1 736 681 2.34 8.32 0.14 0.24
3 A1 459 424 29.05 0.55 0.34 0.50
4 A1 95 88 3.04 2.33 0.62 0.76
5 A2 402 372 0.00 0.50 0.75 0.86
6 B1 373 345 37.31 0.01 0.75 0.86
7 B2 2139 1979 418.90 1.63 0.75 0.86
8 B2 1200 1110 95.49 0.36 0.75 0.86
9 B2 399 369 7.67 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3963.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3667.0 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 BLYP/STO-3G
ABC
1.91212 0.07528 0.07243

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.584
B2 0.000 1.249 0.048
B3 0.000 -1.249 0.048
O4 0.000 2.434 -0.322
O5 0.000 -2.434 -0.322

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.35911.35912.59722.5972
B21.35912.49881.24143.7022
B31.35912.49883.70221.2414
O42.59721.24143.70224.8684
O52.59723.70221.24144.8684

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 174.183 O1 B3 O5 174.183
B2 O1 B3 133.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.250      
2 B 0.332      
3 B 0.332      
4 O -0.207      
5 O -0.207      


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 0.488 0.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.653 0.000 0.000
y 0.000 -32.546 0.000
z 0.000 0.000 -22.447
Traceless
 xyz
x 5.843 0.000 0.000
y 0.000 -10.496 0.000
z 0.000 0.000 4.652
Polar
3z2-r29.305
x2-y210.893
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.942 0.000 0.000
y 0.000 5.366 0.000
z 0.000 0.000 1.253


<r2> (average value of r2) Å2
<r2> 130.780
(<r2>)1/2 11.436

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-271.720189
Energy at 298.15K 
HF Energy-271.720189
Nuclear repulsion energy114.699003
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 BLYP/STO-3G
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 2148 1988 0.00 32.24 0.26 0.41
2 Σg 689 638 0.00 11.78 0.24 0.39
3 Σu 2218 2052 686.37 0.00 0.00 0.00
4 Σu 1320 1221 96.58 0.00 0.00 0.00
5 Πg 406 375 0.00 0.70 0.75 0.86
5 Πg 406 375 0.00 0.70 0.75 0.86
6 Πu 323 299 41.81 0.00 0.00 0.00
6 Πu 323 299 41.81 0.00 0.00 0.00
7 Πu 111i 103i 0.00 0.00 0.00 0.00
7 Πu 111i 103i 0.00 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3805.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3520.8 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 BLYP/STO-3G
B
0.06736

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

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 1.327
B3 0.000 0.000 -1.327
O4 0.000 0.000 2.571
O5 0.000 0.000 -2.571

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32701.32702.57132.5713
B21.32702.65391.24433.8982
B31.32702.65393.89821.2443
O42.57131.24433.89825.1425
O52.57133.89821.24435.1425

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 BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.268      
2 B 0.344      
3 B 0.344      
4 O -0.210      
5 O -0.210      


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 -21.585 0.000 0.000
y 0.000 -21.585 0.000
z 0.000 0.000 -34.184
Traceless
 xyz
x 6.299 0.000 0.000
y 0.000 6.299 0.000
z 0.000 0.000 -12.599
Polar
3z2-r2-25.198
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 0.908 0.000 0.000
y 0.000 0.908 0.000
z 0.000 0.000 6.215


<r2> (average value of r2) Å2
<r2> 139.495
(<r2>)1/2 11.811