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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-330.203472
Energy at 298.15K-330.205408
HF Energy-330.203472
Nuclear repulsion energy152.830306
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/STO-3G
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 1735 1532 0.02      
2 A1 1182 1044 16.60      
3 A1 498 440 0.15      
4 A1 246 218 0.59      
5 A2 206 182 0.00      
6 B1 128 113 0.05      
7 B2 1689 1491 98.29      
8 B2 918 810 429.51      
9 B2 661 584 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 3630.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3206.1 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 HSEh1PBE/STO-3G
ABC
1.46152 0.08649 0.08165

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.449
N2 0.000 1.172 -0.496
N3 0.000 -1.172 -0.496
O4 0.000 2.212 0.210
O5 0.000 -2.212 0.210

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.50551.50552.22462.2246
N21.50552.34301.25723.4561
N31.50552.34303.45611.2572
O42.22461.25723.45614.4234
O52.22463.45611.25724.4234

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 106.924 O1 N3 O5 106.924
N2 O1 N3 102.182
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.058      
2 N 0.077      
3 N 0.077      
4 O -0.048      
5 O -0.048      


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 0.347 0.347
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.607 0.000 0.000
y 0.000 -25.471 0.000
z 0.000 0.000 -25.299
Traceless
 xyz
x 3.778 0.000 0.000
y 0.000 -2.018 0.000
z 0.000 0.000 -1.760
Polar
3z2-r2-3.520
x2-y23.864
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.739 0.000 0.000
y 0.000 5.993 0.000
z 0.000 0.000 1.185


<r2> (average value of r2) Å2
<r2> 118.316
(<r2>)1/2 10.877