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

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-274.250718
Energy at 298.15K 
HF Energy-274.250718
Nuclear repulsion energy119.066798
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 HF/Def2TZVPP
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 2256 2045 62.53 29.56 0.08 0.15
2 A1 781 708 17.61 6.07 0.06 0.12
3 A1 593 538 154.63 0.31 0.28 0.43
4 A1 94 85 17.35 0.77 0.68 0.81
5 A2 517 469 0.00 2.03 0.75 0.86
6 B1 561 508 191.61 0.08 0.75 0.86
7 B2 2234 2025 1669.30 0.85 0.75 0.86
8 B2 1341 1215 84.35 0.25 0.75 0.86
9 B2 510 463 17.21 1.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4443.0 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 4027.1 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 HF/Def2TZVPP
ABC
2.87962 0.07778 0.07573

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.463
B2 0.000 1.250 0.063
B3 0.000 -1.250 0.063
O4 0.000 2.387 -0.271
O5 0.000 -2.387 -0.271

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31201.31202.49752.4975
B21.31202.49951.18573.6525
B31.31202.49953.65251.1857
O42.49751.18573.65254.7750
O52.49753.65251.18574.7750

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 178.639 O1 B3 O5 178.639
B2 O1 B3 144.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.451      
2 B 0.571      
3 B 0.571      
4 O -0.346      
5 O -0.346      


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 1.369 1.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.119 0.000 0.000
y 0.000 -46.193 0.000
z 0.000 0.000 -24.911
Traceless
 xyz
x 11.433 0.000 0.000
y 0.000 -21.678 0.000
z 0.000 0.000 10.245
Polar
3z2-r220.490
x2-y222.074
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.982 0.000 0.000
y 0.000 5.812 0.000
z 0.000 0.000 3.156


<r2> (average value of r2) Å2
<r2> 129.569
(<r2>)1/2 11.383

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-274.249428
Energy at 298.15K 
HF Energy-274.249428
Nuclear repulsion energy118.537255
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 HF/Def2TZVPP
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 2258 2047 0.00 36.62 0.09 0.17
2 Σg 714 647 0.00 5.59 0.10 0.17
3 Σu 2251 2041 2049.63 0.00 0.00 0.00
4 Σu 1407 1275 80.69 0.00 0.00 0.00
5 Πg 522 473 0.00 2.34 0.75 0.86
5 Πg 522 473 0.00 2.34 0.75 0.86
6 Πu 533 483 203.63 0.00 0.75 0.86
6 Πu 533 483 203.63 0.00 0.75 0.86
7 Πu 85i 77i 8.68 0.00 0.00 0.00
7 Πu 85i 77i 8.68 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4284.6 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 3883.5 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 HF/Def2TZVPP
B
0.07170

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

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 1.300
B3 0.000 0.000 -1.300
O4 0.000 0.000 2.487
O5 0.000 0.000 -2.487

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30041.30042.48712.4871
B21.30042.60081.18673.7875
B31.30042.60083.78751.1867
O42.48711.18673.78754.9741
O52.48713.78751.18674.9741

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 HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.520      
2 B 0.633      
3 B 0.633      
4 O -0.373      
5 O -0.373      


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 -24.089 0.000 0.000
y 0.000 -24.089 0.000
z 0.000 0.000 -48.418
Traceless
 xyz
x 12.165 0.000 0.000
y 0.000 12.165 0.000
z 0.000 0.000 -24.330
Polar
3z2-r2-48.659
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 2.941 0.000 0.000
y 0.000 2.941 0.000
z 0.000 0.000 6.148


<r2> (average value of r2) Å2
<r2> 135.989
(<r2>)1/2 11.661