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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-334.167615
Energy at 298.15K-334.169482
HF Energy-333.233222
Nuclear repulsion energy157.075452
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 CCSD(T)/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 1768 1701        
2 A1 1001 963        
3 A1 419 403        
4 A1 243 234        
5 A2 225 216        
6 B1 131 126        
7 B2 1714 1649        
8 B2 705 678        
9 B2 470 452        

Unscaled Zero Point Vibrational Energy (zpe) 3337.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3211.0 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 CCSD(T)/6-31G*
ABC
1.62098 0.08928 0.08462

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.463
N2 0.000 1.172 -0.463
N3 0.000 -1.172 -0.463
O4 0.000 2.168 0.174
O5 0.000 -2.168 0.174

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49341.49342.18722.1872
N21.49342.34331.18263.3999
N31.49342.34333.39991.1826
O42.18721.18263.39994.3361
O52.18723.39991.18264.3361

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 109.093 O1 N3 O5 109.093
N2 O1 N3 103.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability