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

using model chemistry: CCD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-329.150728
Energy at 298.15K-329.152708
HF Energy-328.756165
Nuclear repulsion energy157.039133
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/STO-3G
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' 1949 1949 5.73      
2 A' 1570 1570 60.48      
3 A' 1285 1285 21.04      
4 A' 712 712 8.95      
5 A' 656 656 14.85      
6 A' 384 384 6.25      
7 A' 237 237 0.26      
8 A" 430 430 1.41      
9 A" 110 110 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3666.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3666.6 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 CCD/STO-3G
ABC
0.37270 0.14673 0.10528

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.788 -0.951 0.000
N2 0.000 0.576 0.000
O3 0.163 -1.793 0.000
O4 1.296 0.502 0.000
O5 -0.769 1.619 0.000

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5
N11.71851.26972.54032.5704
N21.71852.37461.29781.2958
O31.26972.37462.55933.5369
O42.54031.29782.55932.3474
O52.57041.29583.53692.3474

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 114.018 N1 N2 O5 116.315
N2 N1 O3 104.233 O4 N2 O5 129.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability