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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-333.719717
Energy at 298.15K-333.720934
HF Energy-333.002198
Nuclear repulsion energy147.327094
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/6-31G
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 1511 1436 2.80      
2 A1 775 736 52.15      
3 A1 324 308 3.78      
4 A1 168 160 1.33      
5 A2 195 185 0.00      
6 B1 112 106 0.33      
7 B2 1472 1399 347.91      
8 B2 575 546 1.76      
9 B2 248 236 771.87      

Unscaled Zero Point Vibrational Energy (zpe) 2690.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2556.0 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=FULL/6-31G
ABC
1.30363 0.07846 0.07400

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.629
N2 0.000 1.251 -0.473
N3 0.000 -1.251 -0.473
O4 0.000 2.312 0.100
O5 0.000 -2.312 0.100

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.66741.66742.37242.3724
N21.66742.50101.20673.6088
N31.66742.50103.60881.2067
O42.37241.20673.60884.6249
O52.37243.60881.20674.6249

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 110.240 O1 N3 O5 110.240
N2 O1 N3 97.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability