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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-334.478956
Energy at 298.15K-334.481044
HF Energy-333.377281
Nuclear repulsion energy160.211455
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/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 1822 1741 0.39      
2 A1 1052 1005 36.70      
3 A1 458 438 1.95      
4 A1 268 256 0.30      
5 A2 238 227 0.00      
6 B1 138 132 0.02      
7 B2 1768 1689 432.16      
8 B2 758 724 7.24      
9 B2 556 531 932.53      

Unscaled Zero Point Vibrational Energy (zpe) 3528.4 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3371.4 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 QCISD/cc-pVTZ
ABC
1.72034 0.09253 0.08780

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.446
N2 0.000 1.149 -0.450
N3 0.000 -1.149 -0.450
O4 0.000 2.130 0.171
O5 0.000 -2.130 0.171

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.45771.45772.14822.1482
N21.45772.29871.16133.3381
N31.45772.29873.33811.1613
O42.14821.16133.33814.2609
O52.14823.33811.16134.2609

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 109.702 O1 N3 O5 109.702
N2 O1 N3 104.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability