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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-331.992458
Energy at 298.15K-331.994040
HF Energy-331.305130
Nuclear repulsion energy148.865449
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 MP2/3-21G
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 1216 1161 1.29      
2 A1 887 847 55.81      
3 A1 395 377 0.64      
4 A1 197 188 0.04      
5 A2 203 194 0.00      
6 B1 115 110 0.02      
7 B2 1171 1118 107.59      
8 B2 595 568 7.47      
9 B2 439 419 825.75      

Unscaled Zero Point Vibrational Energy (zpe) 2608.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2489.8 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 MP2/3-21G
ABC
1.37319 0.08135 0.07680

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.573
N2 0.000 1.203 -0.480
N3 0.000 -1.203 -0.480
O4 0.000 2.283 0.134
O5 0.000 -2.283 0.134

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.59861.59862.32482.3248
N21.59862.40561.24223.5392
N31.59862.40563.53921.2422
O42.32481.24223.53924.5657
O52.32483.53921.24224.5657

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 109.196 O1 N3 O5 109.196
N2 O1 N3 97.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability