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

using model chemistry: HF/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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-274.164620
Energy at 298.15K 
HF Energy-274.164620
Nuclear repulsion energy118.888604
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/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 2233 2033 84.96 35.71 0.06 0.10
2 A1 794 723 24.30 6.48 0.05 0.10
3 A1 605 551 131.88 0.79 0.11 0.20
4 A1 109 99 18.58 0.84 0.65 0.78
5 A2 521 474 0.00 1.36 0.75 0.86
6 B1 565 515 183.87 0.09 0.75 0.86
7 B2 2205 2008 1577.73 0.92 0.75 0.86
8 B2 1293 1177 80.02 0.27 0.75 0.86
9 B2 510 464 21.82 0.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4417.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4022.2 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 HF/aug-cc-pVDZ
ABC
2.13875 0.07956 0.07670

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.537
B2 0.000 1.236 0.073
B3 0.000 -1.236 0.073
O4 0.000 2.360 -0.314
O5 0.000 -2.360 -0.314

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.32051.32052.50922.5092
B21.32052.47241.18903.6174
B31.32052.47243.61741.1890
O42.50921.18903.61744.7210
O52.50923.61741.18904.7210

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 178.408 O1 B3 O5 178.408
B2 O1 B3 138.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.196      
2 B 0.221      
3 B 0.221      
4 O -0.123      
5 O -0.123      


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 1.578 1.578
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.359 0.000 0.000
y 0.000 -45.683 0.000
z 0.000 0.000 -25.445
Traceless
 xyz
x 11.205 0.000 0.000
y 0.000 -20.780 0.000
z 0.000 0.000 9.575
Polar
3z2-r219.151
x2-y221.324
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.241 0.000 0.000
y 0.000 5.907 0.000
z 0.000 0.000 3.449


<r2> (average value of r2) Å2
<r2> 128.249
(<r2>)1/2 11.325

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-274.162142
Energy at 298.15K 
HF Energy-274.162142
Nuclear repulsion energy118.086897
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/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 2233 2034 0.00 45.11 0.07 0.14
2 Σg 702 639 0.00 6.13 0.07 0.14
3 Σu 2218 2020 2082.16 0.00 0.00 0.00
4 Σu 1370 1247 89.02 0.00 0.00 0.00
5 Πg 532 484 0.00 1.47 0.75 0.86
5 Πg 532 484 0.00 1.47 0.75 0.86
6 Πu 541 493 196.08 0.00 0.00 0.00
6 Πu 541 493 196.08 0.00 0.00 0.00
7 Πu 92i 84i 8.15 0.00 0.00 0.00
7 Πu 92i 84i 8.15 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4242.2 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 3862.9 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 HF/aug-cc-pVDZ
B
0.07114

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 1.307
B3 0.000 0.000 -1.307
O4 0.000 0.000 2.497
O5 0.000 0.000 -2.497

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30651.30652.49652.4965
B21.30652.61311.19003.8030
B31.30652.61313.80301.1900
O42.49651.19003.80304.9930
O52.49653.80301.19004.9930

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.263      
2 B 0.155      
3 B 0.155      
4 O -0.287      
5 O -0.287      


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 -24.338 0.000 0.000
y 0.000 -24.338 0.000
z 0.000 0.000 -48.677
Traceless
 xyz
x 12.169 0.000 0.000
y 0.000 12.169 0.000
z 0.000 0.000 -24.339
Polar
3z2-r2-48.678
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 3.231 0.000 0.000
y 0.000 3.231 0.000
z 0.000 0.000 6.361


<r2> (average value of r2) Å2
<r2> 137.059
(<r2>)1/2 11.707