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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-334.281809
Energy at 298.15K-334.283849
HF Energy-333.330229
Nuclear repulsion energy159.735014
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/6-311G*
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 1835 1757 0.52      
2 A1 1051 1006 41.25      
3 A1 451 431 1.76      
4 A1 265 254 0.41      
5 A2 223 214 0.00      
6 B1 137 131 0.00      
7 B2 1780 1704 424.56      
8 B2 756 723 4.12      
9 B2 552 529 901.71      

Unscaled Zero Point Vibrational Energy (zpe) 3525.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3374.8 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 QCISD/6-311G*
ABC
1.71084 0.09187 0.08719

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
N2 0.000 1.158 -0.454
N3 0.000 -1.158 -0.454
O4 0.000 2.136 0.178
O5 0.000 -2.136 0.178

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.46201.46202.15172.1517
N21.46202.31621.16393.3539
N31.46202.31623.35391.1639
O42.15171.16393.35394.2716
O52.15173.35391.16394.2716

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 109.528 O1 N3 O5 109.528
N2 O1 N3 104.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability