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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-275.323654
Energy at 298.15K 
HF Energy-275.323654
Nuclear repulsion energy118.028321
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 HSEh1PBE/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 2140 2054 51.21 32.81 0.12 0.22
2 A1 764 733 13.57 7.56 0.08 0.15
3 A1 542 520 84.76 0.58 0.22 0.36
4 A1 98 94 11.59 1.83 0.66 0.80
5 A2 472 453 0.00 2.11 0.75 0.86
6 B1 499 479 113.22 0.21 0.75 0.86
7 B2 2136 2050 1176.92 2.01 0.75 0.86
8 B2 1251 1201 80.72 0.45 0.75 0.86
9 B2 464 446 13.14 1.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4183.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4014.1 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 HSEh1PBE/6-311G*
ABC
2.13356 0.07844 0.07565

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.539
B2 0.000 1.239 0.071
B3 0.000 -1.239 0.071
O4 0.000 2.379 -0.314
O5 0.000 -2.379 -0.314

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32461.32462.52752.5275
B21.32462.47831.20333.6389
B31.32462.47833.63891.2033
O42.52751.20333.63894.7588
O52.52753.63891.20334.7588

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 177.930 O1 B3 O5 177.930
B2 O1 B3 138.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.192      
2 B 0.359      
3 B 0.359      
4 O -0.263      
5 O -0.263      


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 1.223 1.223
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.238 0.000 0.000
y 0.000 -41.926 0.000
z 0.000 0.000 -25.102
Traceless
 xyz
x 9.276 0.000 0.000
y 0.000 -17.256 0.000
z 0.000 0.000 7.980
Polar
3z2-r215.960
x2-y217.688
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.623 0.000 0.000
y 0.000 6.302 0.000
z 0.000 0.000 2.889


<r2> (average value of r2) Å2
<r2> 128.889
(<r2>)1/2 11.353

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-275.321369
Energy at 298.15K 
HF Energy-275.321369
Nuclear repulsion energy117.277584
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 HSEh1PBE/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 2142 2056 0.00 51.89 0.16 0.28
2 Σg 680 652 0.00 7.89 0.14 0.24
3 Σu 2171 2083 1557.51 0.00 0.00 0.00
4 Σu 1338 1284 72.71 0.00 0.00 0.00
5 Πg 472 453 0.00 2.39 0.75 0.86
5 Πg 472 453 0.00 2.39 0.75 0.86
6 Πu 460 441 126.86 0.00 0.00 0.00
6 Πu 460 441 126.86 0.00 0.00 0.00
7 Πu 102i 98i 3.53 0.00 0.00 0.00
7 Πu 102i 98i 3.53 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3994.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3833.2 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 HSEh1PBE/6-311G*
B
0.07026

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 2.514
O5 0.000 0.000 -2.514

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30951.30952.51402.5140
B21.30952.61891.20453.8235
B31.30952.61893.82351.2045
O42.51401.20453.82355.0280
O52.51403.82351.20455.0280

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 HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.125      
2 B 0.344      
3 B 0.344      
4 O -0.282      
5 O -0.282      


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 -24.183 0.000 0.000
y 0.000 -24.183 0.000
z 0.000 0.000 -44.314
Traceless
 xyz
x 10.066 0.000 0.000
y 0.000 10.066 0.000
z 0.000 0.000 -20.131
Polar
3z2-r2-40.262
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 2.586 0.000 0.000
y 0.000 2.586 0.000
z 0.000 0.000 6.982


<r2> (average value of r2) Å2
<r2> 137.566
(<r2>)1/2 11.729