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

using model chemistry: PBE1PBE/TZVP

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/TZVP
 hartrees
Energy at 0K-334.746088
Energy at 298.15K-334.748062
HF Energy-334.746088
Nuclear repulsion energy160.420476
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/TZVP
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 1887 1811 0.46      
2 A1 1060 1017 52.65      
3 A1 442 424 3.31      
4 A1 259 249 0.56      
5 A2 238 228 0.00      
6 B1 143 137 0.02      
7 B2 1832 1758 555.11      
8 B2 761 731 0.35      
9 B2 432 415 1088.44      

Unscaled Zero Point Vibrational Energy (zpe) 3526.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3384.5 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/TZVP
ABC
1.74620 0.09221 0.08759

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.443
N2 0.000 1.158 -0.447
N3 0.000 -1.158 -0.447
O4 0.000 2.131 0.170
O5 0.000 -2.131 0.170

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46051.46052.14832.1483
N21.46052.31621.15183.3463
N31.46052.31623.34631.1518
O42.14831.15183.34634.2618
O52.14833.34631.15184.2618

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 110.092 O1 N3 O5 110.092
N2 O1 N3 104.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.141      
2 N 0.086      
3 N 0.086      
4 O -0.016      
5 O -0.016      


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 -0.498 0.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.472 0.000 0.000
y 0.000 -28.428 0.000
z 0.000 0.000 -28.331
Traceless
 xyz
x 3.908 0.000 0.000
y 0.000 -2.026 0.000
z 0.000 0.000 -1.881
Polar
3z2-r2-3.763
x2-y23.956
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.223 0.000 0.000
y 0.000 7.948 0.000
z 0.000 0.000 2.958


<r2> (average value of r2) Å2
<r2> 113.166
(<r2>)1/2 10.638