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All results from a given calculation for ONONO (Nitrosyl nitrite)

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-334.719881
Energy at 298.15K-334.721628
HF Energy-334.719881
Nuclear repulsion energy154.634805
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 B1B95/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1761 1679 0.00      
2 A1 945 901 53.60      
3 A1 405 386 1.71      
4 A1 212 203 0.22      
5 A2 208 198 0.00      
6 B1 127 121 0.02      
7 B2 1702 1623 518.00      
8 B2 671 640 0.20      
9 B2 451 430 908.32      

Unscaled Zero Point Vibrational Energy (zpe) 3240.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3090.1 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 B1B95/6-31G
ABC
1.57845 0.08575 0.08134

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.486
N2 0.000 1.207 -0.464
N3 0.000 -1.207 -0.464
O4 0.000 2.207 0.163
O5 0.000 -2.207 0.163

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.53651.53652.23042.2304
N21.53652.41371.18063.4709
N31.53652.41373.47091.1806
O42.23041.18063.47094.4136
O52.23043.47091.18064.4136

picture of Nitrosyl nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 109.645 O1 N3 O5 109.645
N2 O1 N3 103.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.337      
2 N 0.345      
3 N 0.345      
4 O -0.177      
5 O -0.177      


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 -0.776 0.776
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.537 0.000 0.000
y 0.000 -29.009 0.000
z 0.000 0.000 -28.523
Traceless
 xyz
x 4.229 0.000 0.000
y 0.000 -2.479 0.000
z 0.000 0.000 -1.750
Polar
3z2-r2-3.500
x2-y24.472
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.442 0.000 0.000
y 0.000 8.320 0.000
z 0.000 0.000 2.436


<r2> (average value of r2) Å2
<r2> 120.737
(<r2>)1/2 10.988