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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-67.072272
Energy at 298.15K-67.073946
HF Energy-66.196203
Nuclear repulsion energy83.709025
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/CEP-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 1682 1597 0.28      
2 A1 972 923 57.47      
3 A1 387 367 4.72      
4 A1 226 215 0.00      
5 A2 243 231 0.00      
6 B1 139 132 0.06      
7 B2 1637 1554 380.96      
8 B2 689 654 1.58      
9 B2 309 293 1152.22      

Unscaled Zero Point Vibrational Energy (zpe) 3142.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2983.0 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 MP2/CEP-31G*
ABC
1.57254 0.08704 0.08247

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.486
N2 0.000 1.176 -0.466
N3 0.000 -1.176 -0.466
O4 0.000 2.201 0.164
O5 0.000 -2.201 0.164

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.51341.51342.22412.2241
N21.51342.35281.20253.4353
N31.51342.35283.43531.2025
O42.22411.20253.43534.4013
O52.22413.43531.20254.4013

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 109.424 O1 N3 O5 109.424
N2 O1 N3 102.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability