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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-334.281614
Energy at 298.15K-334.283247
HF Energy-333.323026
Nuclear repulsion energy157.830943
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 MP2/6-311G**
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 1747 1660 0.00      
2 A1 989 940 57.11      
3 A1 392 372 4.62      
4 A1 237 225 0.02      
5 A2 237 225 0.00      
6 B1 140 133 0.08      
7 B2 1697 1613 393.22      
8 B2 726 690 0.88      
9 B2 231 219 1146.25      

Unscaled Zero Point Vibrational Energy (zpe) 3197.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3038.3 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 MP2/6-311G**
ABC
1.66126 0.08956 0.08498

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.471
N2 0.000 1.172 -0.454
N3 0.000 -1.172 -0.454
O4 0.000 2.164 0.162
O5 0.000 -2.164 0.162

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.49261.49262.18572.1857
N21.49262.34341.16743.3918
N31.49262.34343.39181.1674
O42.18571.16743.39184.3275
O52.18573.39181.16744.3275

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 109.912 O1 N3 O5 109.912
N2 O1 N3 103.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability