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

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-334.406109
Energy at 298.15K-334.407438
HF Energy-333.353487
Nuclear repulsion energy157.034213
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 MP2=FULL/TZVP
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 1729 1648 0.42      
2 A1 966 920 63.33      
3 A1 366 348 7.54      
4 A1 229 218 0.09      
5 A2 228 218 0.00      
6 B1 137 131 0.19      
7 B2 1684 1604 454.17      
8 B2 720 686 0.23      
9 B2 79 76 1253.12      

Unscaled Zero Point Vibrational Energy (zpe) 3069.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2924.3 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 MP2=FULL/TZVP
ABC
1.63985 0.08843 0.08391

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.486
N2 0.000 1.182 -0.453
N3 0.000 -1.182 -0.453
O4 0.000 2.176 0.153
O5 0.000 -2.176 0.153

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.50961.50962.20152.2015
N21.50962.36391.16473.4125
N31.50962.36393.41251.1647
O42.20151.16473.41254.3525
O52.20153.41251.16474.3525

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 110.151 O1 N3 O5 110.151
N2 O1 N3 103.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability