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

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-334.235254
Energy at 298.15K-334.236708
HF Energy-333.254615
Nuclear repulsion energy154.715107
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 MP4=FULL/cc-pVDZ
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 1733 1673        
2 A1 927 895        
3 A1 346 334        
4 A1 207 200        
5 A2 237 229        
6 B1 132 127        
7 B2 1682 1624        
8 B2 668 644        
9 B2 206 199        

Unscaled Zero Point Vibrational Energy (zpe) 3068.9 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 2961.8 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 MP4=FULL/cc-pVDZ
ABC
1.55594 0.08610 0.08159

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.523
N2 0.000 1.194 -0.457
N3 0.000 -1.194 -0.457
O4 0.000 2.207 0.138
O5 0.000 -2.207 0.138

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.54451.54452.24082.2408
N21.54452.38721.17553.4527
N31.54452.38723.45271.1755
O42.24081.17553.45274.4149
O52.24083.45271.17554.4149

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 110.206 O1 N3 O5 110.206
N2 O1 N3 101.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability