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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-334.144946
Energy at 298.15K-334.146618
HF Energy-333.231111
Nuclear repulsion energy156.640529
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=FULL/6-31G**
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 1716 1603 0.08      
2 A1 982 917 51.22      
3 A1 400 374 3.79      
4 A1 233 218 0.02      
5 A2 242 227 0.00      
6 B1 137 128 0.02      
7 B2 1667 1557 353.09      
8 B2 705 659 1.90      
9 B2 275 257 1085.14      

Unscaled Zero Point Vibrational Energy (zpe) 3178.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2969.6 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 MP2=FULL/6-31G**
ABC
1.61344 0.08878 0.08415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.481
N2 0.000 1.170 -0.460
N3 0.000 -1.170 -0.460
O4 0.000 2.177 0.162
O5 0.000 -2.177 0.162

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5
O11.50071.50072.20012.2001
N21.50072.33911.18353.4035
N31.50072.33913.40351.1835
O42.20011.18353.40354.3536
O52.20013.40351.18354.3536

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 109.534 O1 N3 O5 109.534
N2 O1 N3 102.402
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability