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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-275.519966
Energy at 298.15K 
HF Energy-275.519966
Nuclear repulsion energy118.117338
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 B1B95/6-311G**
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 2147 2062 50.72 32.72 0.13 0.22
2 A1 763 732 13.45 7.49 0.08 0.15
3 A1 538 517 85.98 0.55 0.22 0.36
4 A1 97 93 11.35 1.81 0.66 0.80
5 A2 471 452 0.00 2.10 0.75 0.86
6 B1 497 477 113.73 0.20 0.75 0.86
7 B2 2143 2057 1202.10 1.99 0.75 0.86
8 B2 1255 1205 84.38 0.44 0.75 0.86
9 B2 463 445 12.77 1.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4186.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4019.5 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 B1B95/6-311G**
ABC
2.19849 0.07832 0.07563

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.531
B2 0.000 1.241 0.069
B3 0.000 -1.241 0.069
O4 0.000 2.381 -0.309
O5 0.000 -2.381 -0.309

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32361.32362.52472.5247
B21.32362.48101.20163.6412
B31.32362.48103.64121.2016
O42.52471.20163.64124.7619
O52.52473.64121.20164.7619

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 177.949 O1 B3 O5 177.949
B2 O1 B3 139.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.188      
2 B 0.361      
3 B 0.361      
4 O -0.268      
5 O -0.268      


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 1.196 1.196
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.131 0.000 0.000
y 0.000 -41.804 0.000
z 0.000 0.000 -24.973
Traceless
 xyz
x 9.257 0.000 0.000
y 0.000 -17.252 0.000
z 0.000 0.000 7.995
Polar
3z2-r215.989
x2-y217.673
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.594 0.000 0.000
y 0.000 6.299 0.000
z 0.000 0.000 2.855


<r2> (average value of r2) Å2
<r2> 128.847
(<r2>)1/2 11.351

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-275.517857
Energy at 298.15K 
HF Energy-275.517857
Nuclear repulsion energy117.378313
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 B1B95/6-311G**
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 2149 2063 0.00 50.85 0.16 0.28
2 Σg 680 653 0.00 7.84 0.14 0.24
3 Σu 2176 2089 1578.58 0.00 0.00 0.00
4 Σu 1340 1286 76.99 0.00 0.00 0.00
5 Πg 470 451 0.00 2.38 0.75 0.86
5 Πg 470 451 0.00 2.38 0.75 0.86
6 Πu 460 441 126.81 0.00 0.00 0.00
6 Πu 460 441 126.81 0.00 0.00 0.00
7 Πu 99i 95i 3.60 0.00 0.00 0.00
7 Πu 99i 95i 3.60 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4002.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 3842.9 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 B1B95/6-311G**
B
0.07037

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

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 1.309
B3 0.000 0.000 -1.309
O4 0.000 0.000 2.512
O5 0.000 0.000 -2.512

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30911.30912.51182.5118
B21.30912.61821.20273.8209
B31.30912.61823.82091.2027
O42.51181.20273.82095.0236
O52.51183.82091.20275.0236

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.116      
2 B 0.344      
3 B 0.344      
4 O -0.286      
5 O -0.286      


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 -24.080 0.000 0.000
y 0.000 -24.080 0.000
z 0.000 0.000 -44.115
Traceless
 xyz
x 10.017 0.000 0.000
y 0.000 10.017 0.000
z 0.000 0.000 -20.035
Polar
3z2-r2-40.070
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 2.560 0.000 0.000
y 0.000 2.560 0.000
z 0.000 0.000 6.957


<r2> (average value of r2) Å2
<r2> 137.295
(<r2>)1/2 11.717