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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-331.983327
Energy at 298.15K-331.985084
HF Energy-331.313392
Nuclear repulsion energy150.027038
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1385 1343 1.01      
2 A1 919 891 25.18      
3 A1 405 392 0.00      
4 A1 211 204 0.24      
5 A2 186 180 0.00      
6 B1 107 104 0.00      
7 B2 1327 1286 243.83      
8 B2 660 639 508.25      
9 B2 598 579 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 2898.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2809.0 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/3-21G
ABC
1.39746 0.08222 0.07765

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.555
N2 0.000 1.211 -0.481
N3 0.000 -1.211 -0.481
O4 0.000 2.264 0.143
O5 0.000 -2.264 0.143

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.59391.59392.30092.3009
N21.59392.42241.22373.5306
N31.59392.42243.53061.2237
O42.30091.22373.53064.5275
O52.30093.53061.22374.5275

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 108.789 O1 N3 O5 108.789
N2 O1 N3 98.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability