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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-334.654020
Energy at 298.15K-334.656055
HF Energy-334.654020
Nuclear repulsion energy160.174470
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/6-31G*
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 1896 1803 1.02      
2 A1 1070 1018 42.41      
3 A1 458 435 1.78      
4 A1 260 248 0.42      
5 A2 245 233 0.00      
6 B1 142 135 0.08      
7 B2 1838 1748 467.95      
8 B2 755 718 0.00      
9 B2 505 480 948.52      

Unscaled Zero Point Vibrational Energy (zpe) 3585.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3410.0 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 HSEh1PBE/6-31G*
ABC
1.72257 0.09249 0.08778

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.436
N2 0.000 1.151 -0.452
N3 0.000 -1.151 -0.452
O4 0.000 2.130 0.178
O5 0.000 -2.130 0.178

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45411.45412.14582.1458
N21.45412.30221.16453.3413
N31.45412.30223.34131.1645
O42.14581.16453.34134.2604
O52.14583.34131.16454.2604

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 109.564 O1 N3 O5 109.564
N2 O1 N3 104.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.305      
2 N 0.344      
3 N 0.344      
4 O -0.191      
5 O -0.191      


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 -0.396 0.396
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.207 0.000 0.000
y 0.000 -28.052 0.000
z 0.000 0.000 -27.568
Traceless
 xyz
x 3.603 0.000 0.000
y 0.000 -2.165 0.000
z 0.000 0.000 -1.438
Polar
3z2-r2-2.876
x2-y23.845
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.841 0.000 0.000
y 0.000 7.403 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 112.665
(<r2>)1/2 10.614