return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes D*H 1ΣG

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-274.086068
Energy at 298.15K 
HF Energy-274.086068
Nuclear repulsion energy116.935340
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 SVWN/6-31+G**
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 2111 2080 0.00 103.44 0.18 0.30
2 A1 679 669 0.00 11.91 0.14 0.25
3 A1 481 473 113.07 0.00 0.25 0.40
4 A1 62 61 9.04 0.00 0.68 0.81
5 A2 458 451 0.00 4.41 0.75 0.86
6 B1 456 449 83.25 0.00 0.75 0.86
7 B2 2162 2130 1540.82 0.00 0.75 0.86
8 B2 1325 1305 52.89 0.00 0.75 0.86
9 B2 458 451 0.00 4.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4095.3 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 4034.3 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 SVWN/6-31+G**
B
0.06994

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.000
B2 0.000 1.307 0.000
B3 0.000 -1.307 0.000
O4 0.000 2.522 -0.000
O5 0.000 -2.522 -0.000

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30671.30672.52172.5217
B21.30672.61341.21503.8284
B31.30672.61343.82841.2150
O42.52171.21503.82845.0435
O52.52173.82841.21505.0435

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 179.997 O1 B3 O5 179.997
B2 O1 B3 179.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.723      
2 B 0.838      
3 B 0.838      
4 O -0.477      
5 O -0.477      


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 -24.719 0.000 0.000
y 0.000 -45.171 0.000
z 0.000 0.000 -24.719
Traceless
 xyz
x 10.226 0.000 0.000
y 0.000 -20.452 0.000
z 0.000 0.000 10.226
Polar
3z2-r220.452
x2-y220.452
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.806 0.000 0.000
y 0.000 8.515 0.000
z 0.000 0.000 2.806


<r2> (average value of r2) Å2
<r2> 138.518
(<r2>)1/2 11.769

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-274.086068
Energy at 298.15K 
HF Energy-274.086068
Nuclear repulsion energy116.934260
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 SVWN/6-31+G**
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 2111 2080 0.00 103.43 0.18 0.30
2 Σg 679 668 0.00 11.91 0.14 0.25
3 Σu 2162 2130 1540.72 0.00 0.00 0.00
4 Σu 1324 1305 52.96 0.00 0.00 0.00
5 Πg 458 451 0.00 4.41 0.75 0.86
5 Πg 458 451 0.00 4.41 0.75 0.86
6 Πu 481 473 113.07 0.00 0.00 0.00
6 Πu 481 473 113.07 0.00 0.00 0.00
7 Πu 62 61 9.05 0.00 0.00 0.00
7 Πu 62 61 9.05 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4138.7 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 4077.0 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 SVWN/6-31+G**
B
0.06994

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-31+G**

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 2.522
O5 0.000 0.000 -2.522

Atom - Atom Distances (Å)
  O1 B2 B3 O4 O5
O11.30671.30672.52182.5218
B21.30672.61351.21503.8285
B31.30672.61353.82851.2150
O42.52181.21503.82855.0435
O52.52183.82851.21505.0435

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 SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.724      
2 B 0.838      
3 B 0.838      
4 O -0.477      
5 O -0.477      


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 -24.719 0.000 0.000
y 0.000 -24.719 0.000
z 0.000 0.000 -45.170
Traceless
 xyz
x 10.226 0.000 0.000
y 0.000 10.226 0.000
z 0.000 0.000 -20.451
Polar
3z2-r2-40.903
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 2.806 0.000 0.000
y 0.000 2.806 0.000
z 0.000 0.000 8.515


<r2> (average value of r2) Å2
<r2> 138.520
(<r2>)1/2 11.769