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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-334.852188
Energy at 298.15K-334.854373
HF Energy-334.852188
Nuclear repulsion energy161.324124
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 M06-2X/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 1924 1832 1.06      
2 A1 1091 1039 46.34      
3 A1 485 462 2.44      
4 A1 292 278 0.68      
5 A2 253 241 0.00      
6 B1 147 140 0.06      
7 B2 1869 1780 493.03      
8 B2 794 756 23.44      
9 B2 560 534 1037.07      

Unscaled Zero Point Vibrational Energy (zpe) 3707.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 3530.5 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 M06-2X/6-31+G**
ABC
1.75799 0.09379 0.08904

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.415
N2 0.000 1.144 -0.451
N3 0.000 -1.144 -0.451
O4 0.000 2.115 0.188
O5 0.000 -2.115 0.188

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.43531.43532.12702.1270
N21.43532.28851.16203.3211
N31.43532.28853.32111.1620
O42.12701.16203.32114.2296
O52.12703.32111.16204.2296

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 109.503 O1 N3 O5 109.503
N2 O1 N3 105.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.000      
2 N -0.033      
3 N -0.033      
4 O 0.033      
5 O 0.033      


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 -0.543 0.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.884 0.000 0.000
y 0.000 -28.912 0.000
z 0.000 0.000 -28.577
Traceless
 xyz
x 3.861 0.000 0.000
y 0.000 -2.181 0.000
z 0.000 0.000 -1.679
Polar
3z2-r2-3.359
x2-y24.028
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.505 0.000 0.000
y 0.000 7.778 0.000
z 0.000 0.000 3.302


<r2> (average value of r2) Å2
<r2> 111.832
(<r2>)1/2 10.575