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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-334.483432
Energy at 298.15K-334.485589
HF Energy-333.386901
Nuclear repulsion energy161.523913
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 CCD/aug-cc-pVTZ
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 1847 1768 0.11      
2 A1 1076 1030 40.90      
3 A1 481 460 2.75      
4 A1 282 270 0.33      
5 A2 240 230 0.00      
6 B1 144 138 0.02      
7 B2 1796 1719 387.52      
8 B2 787 753 26.04      
9 B2 563 539 938.91      

Unscaled Zero Point Vibrational Energy (zpe) 3607.9 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3452.7 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 CCD/aug-cc-pVTZ
ABC
1.75869 0.09406 0.08929

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.429
N2 0.000 1.140 -0.448
N3 0.000 -1.140 -0.448
O4 0.000 2.113 0.178
O5 0.000 -2.113 0.178

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.43821.43822.12792.1279
N21.43822.27931.15763.3125
N31.43822.27933.31251.1576
O42.12791.15763.31254.2262
O52.12793.31251.15764.2262

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 109.655 O1 N3 O5 109.655
N2 O1 N3 104.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability