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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-333.699481
Energy at 298.15K-333.701057
HF Energy-333.017725
Nuclear repulsion energy149.980292
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 QCISD/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 1619 1560 0.87      
2 A1 848 817 29.77      
3 A1 357 344 0.73      
4 A1 199 192 0.03      
5 A2 179 173 0.00      
6 B1 107 103 0.08      
7 B2 1564 1507 494.69      
8 B2 604 582 1.73      
9 B2 502 483 602.95      

Unscaled Zero Point Vibrational Energy (zpe) 2988.5 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2879.7 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 QCISD/6-31G
ABC
1.42428 0.08093 0.07658

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.548
N2 0.000 1.243 -0.477
N3 0.000 -1.243 -0.477
O4 0.000 2.271 0.143
O5 0.000 -2.271 0.143

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.61101.61102.30722.3072
N21.61102.48541.20133.5685
N31.61102.48543.56851.2013
O42.30721.20133.56854.5428
O52.30723.56851.20134.5428

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 109.385 O1 N3 O5 109.385
N2 O1 N3 100.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability