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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-334.293605
Energy at 298.15K-334.295401
HF Energy-333.294453
Nuclear repulsion energy156.779789
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 CCSD(T)/aug-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 1762 1696        
2 A1 973 937        
3 A1 399 384        
4 A1 241 232        
5 A2 234 226        
6 B1 131 127        
7 B2 1710 1646        
8 B2 700 674        
9 B2 377 363        

Unscaled Zero Point Vibrational Energy (zpe) 3263.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3141.4 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 CCSD(T)/aug-cc-pVDZ
ABC
1.61499 0.08869 0.08407

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.483
N2 0.000 1.176 -0.459
N3 0.000 -1.176 -0.459
O4 0.000 2.175 0.160
O5 0.000 -2.175 0.160

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.50641.50642.19892.1989
N21.50642.35201.17513.4077
N31.50642.35203.40771.1751
O42.19891.17513.40774.3502
O52.19893.40771.17514.3502

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 109.556 O1 N3 O5 109.556
N2 O1 N3 102.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability