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

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-334.639519
Energy at 298.15K-334.641540
HF Energy-334.639519
Nuclear repulsion energy160.269946
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 PBE1PBE/6-31+G**
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 1888 1804 0.60      
2 A1 1063 1015 43.33      
3 A1 454 434 2.73      
4 A1 263 252 0.52      
5 A2 242 231 0.00      
6 B1 145 139 0.06      
7 B2 1836 1753 521.22      
8 B2 759 725 2.40      
9 B2 469 448 1065.21      

Unscaled Zero Point Vibrational Energy (zpe) 3559.3 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3400.2 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 PBE1PBE/6-31+G**
ABC
1.73769 0.09241 0.08774

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.430
N2 0.000 1.153 -0.452
N3 0.000 -1.153 -0.452
O4 0.000 2.130 0.180
O5 0.000 -2.130 0.180

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45131.45132.14482.1448
N21.45132.30661.16353.3439
N31.45132.30663.34391.1635
O42.14481.16353.34394.2606
O52.14483.34391.16354.2606

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 109.730 O1 N3 O5 109.730
N2 O1 N3 105.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.030      
2 N -0.063      
3 N -0.063      
4 O 0.047      
5 O 0.047      


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 -0.463 0.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.824 0.000 0.000
y 0.000 -28.647 0.000
z 0.000 0.000 -28.512
Traceless
 xyz
x 3.756 0.000 0.000
y 0.000 -1.980 0.000
z 0.000 0.000 -1.777
Polar
3z2-r2-3.553
x2-y23.824
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.550 0.000 0.000
y 0.000 8.201 0.000
z 0.000 0.000 3.408


<r2> (average value of r2) Å2
<r2> 113.152
(<r2>)1/2 10.637