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

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-334.135486
Energy at 298.15K-334.137558
HF Energy-333.254142
Nuclear repulsion energy159.606449
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 CCD/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 1834 1728 0.01      
2 A1 1058 997 46.43      
3 A1 467 440 2.97      
4 A1 274 258 0.43      
5 A2 222 210 0.00      
6 B1 141 133 0.00      
7 B2 1787 1684 381.38      
8 B2 763 719 23.71      
9 B2 552 520 925.67      

Unscaled Zero Point Vibrational Energy (zpe) 3549.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3344.3 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 CCD/6-31+G**
ABC
1.70186 0.09206 0.08733

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.426
N2 0.000 1.154 -0.458
N3 0.000 -1.154 -0.458
O4 0.000 2.135 0.187
O5 0.000 -2.135 0.187

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45371.45372.14852.1485
N21.45372.30751.17463.3516
N31.45372.30753.35161.1746
O42.14851.17463.35164.2703
O52.14853.35161.17464.2703

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 109.201 O1 N3 O5 109.201
N2 O1 N3 105.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability