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All results from a given calculation for N2O3 (Dinitrogen trioxide)

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-334.307635
Energy at 298.15K-334.310112
HF Energy-333.267739
Nuclear repulsion energy166.821527
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 CCD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1905 1804 443.19      
2 A' 1881 1782 210.31      
3 A' 1444 1367 180.24      
4 A' 837 793 30.00      
5 A' 756 716 23.29      
6 A' 345 327 22.82      
7 A' 275 261 2.93      
8 A" 562 532 12.52      
9 A" 148 140 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 4076.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3860.9 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 CCD/6-31G(2df,p)
ABC
0.42202 0.15901 0.11550

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.673 -0.984 0.000
N2 0.000 0.589 0.000
O3 0.206 -1.719 0.000
O4 1.192 0.597 0.000
O5 -0.808 1.467 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.71091.14592.44462.4547
N21.71092.31671.19161.1934
O31.14592.31672.51633.3432
O42.44461.19162.51632.1810
O52.45471.19343.34322.1810

picture of Dinitrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 113.545 N1 N2 O5 114.198
N2 N1 O3 106.705 O4 N2 O5 132.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability