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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-333.978860
Energy at 298.15K-333.981147
HF Energy-333.250756
Nuclear repulsion energy162.378230
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 CISD/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 1960 1814 1.76      
2 A1 1151 1066 48.01      
3 A1 523 485 1.37      
4 A1 294 272 1.08      
5 A2 243 225 0.00      
6 B1 151 140 0.15      
7 B2 1896 1755 403.93      
8 B2 827 766 127.44      
9 B2 689 638 836.96      

Unscaled Zero Point Vibrational Energy (zpe) 3867.0 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3580.1 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 CISD/6-31G*
ABC
1.78592 0.09519 0.09038

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.404
N2 0.000 1.131 -0.449
N3 0.000 -1.131 -0.449
O4 0.000 2.101 0.191
O5 0.000 -2.101 0.191

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.41721.41722.11212.1121
N21.41722.26221.16263.2953
N31.41722.26223.29531.1626
O42.11211.16263.29534.2027
O52.11213.29531.16264.2027

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 109.525 O1 N3 O5 109.525
N2 O1 N3 105.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability