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

using model chemistry: B3LYP/aug-cc-pVDZ

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 B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-275.576911
Energy at 298.15K 
HF Energy-275.576911
Nuclear repulsion energy117.411006
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/aug-cc-pVDZ
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 2089 2027 51.75 60.00 0.09 0.17
2 A1 747 725 12.28 9.95 0.06 0.11
3 A1 543 526 80.22 1.20 0.06 0.11
4 A1 100 97 13.09 1.73 0.58 0.74
5 A2 478 464 0.00 1.51 0.75 0.86
6 B1 499 484 107.46 0.10 0.75 0.86
7 B2 2084 2022 1245.21 2.16 0.75 0.86
8 B2 1223 1187 76.88 0.37 0.75 0.86
9 B2 467 453 13.43 0.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4114.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 3992.5 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 B3LYP/aug-cc-pVDZ
ABC
2.17257 0.07743 0.07477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.535
B2 0.000 1.246 0.068
B3 0.000 -1.246 0.068
O4 0.000 2.395 -0.310
O5 0.000 -2.395 -0.310

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.33081.33082.54012.5401
B21.33082.49151.20993.6606
B31.33082.49153.66061.2099
O42.54011.20993.66064.7906
O52.54013.66061.20994.7906

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 177.588 O1 B3 O5 177.588
B2 O1 B3 138.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.027      
2 B 0.063      
3 B 0.063      
4 O -0.050      
5 O -0.050      


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 1.314 1.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.769 0.000 0.000
y 0.000 -43.485 0.000
z 0.000 0.000 -25.666
Traceless
 xyz
x 9.807 0.000 0.000
y 0.000 -18.268 0.000
z 0.000 0.000 8.461
Polar
3z2-r216.922
x2-y218.717
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.648 0.000 0.000
y 0.000 7.284 0.000
z 0.000 0.000 3.887


<r2> (average value of r2) Å2
<r2> 130.750
(<r2>)1/2 11.435

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-275.574712
Energy at 298.15K 
HF Energy-275.574712
Nuclear repulsion energy116.675457
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/aug-cc-pVDZ
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 2089 2027 0.00 89.02 0.12 0.21
2 Σg 667 647 0.00 10.87 0.10 0.18
3 Σu 2107 2045 1669.50 0.00 0.00 0.00
4 Σu 1298 1260 76.60 0.00 0.00 0.00
5 Πg 485 471 0.00 1.58 0.75 0.86
5 Πg 485 471 0.00 1.58 0.75 0.86
6 Πu 468 454 115.92 0.00 0.00 0.00
6 Πu 468 454 115.92 0.00 0.00 0.00
7 Πu 92i 89i 5.28 0.00 0.00 0.00
7 Πu 92i 89i 5.28 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3941.7 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 3825.0 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/aug-cc-pVDZ
B
0.06955

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

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 1.316
B3 0.000 0.000 -1.316
O4 0.000 0.000 2.527
O5 0.000 0.000 -2.527

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.31561.31562.52702.5270
B21.31562.63121.21143.8426
B31.31562.63123.84261.2114
O42.52701.21143.84265.0540
O52.52703.84261.21145.0540

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.404      
2 B 0.004      
3 B 0.004      
4 O -0.206      
5 O -0.206      


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 -24.747 0.000 0.000
y 0.000 -24.747 0.000
z 0.000 0.000 -46.015
Traceless
 xyz
x 10.634 0.000 0.000
y 0.000 10.634 0.000
z 0.000 0.000 -21.268
Polar
3z2-r2-42.535
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 3.639 0.000 0.000
y 0.000 3.639 0.000
z 0.000 0.000 7.995


<r2> (average value of r2) Å2
<r2> 139.364
(<r2>)1/2 11.805