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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-334.177611
Energy at 298.15K-334.179591
HF Energy-333.271437
Nuclear repulsion energy158.602612
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-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 1833 1759 0.15      
2 A1 1022 981 36.09      
3 A1 435 417 1.81      
4 A1 258 247 0.20      
5 A2 226 217 0.00      
6 B1 134 128 0.00      
7 B2 1777 1705 426.68      
8 B2 733 703 0.23      
9 B2 512 491 862.85      

Unscaled Zero Point Vibrational Energy (zpe) 3464.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3323.6 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-pVDZ
ABC
1.66670 0.09078 0.08609

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.455
N2 0.000 1.163 -0.457
N3 0.000 -1.163 -0.457
O4 0.000 2.149 0.172
O5 0.000 -2.149 0.172

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.47861.47862.16802.1680
N21.47862.32701.16953.3721
N31.47862.32703.37211.1695
O42.16801.16953.37214.2987
O52.16803.37211.16954.2987

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 109.353 O1 N3 O5 109.353
N2 O1 N3 103.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability