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

using model chemistry: B3LYPultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-335.111220
Energy at 298.15K-335.113440
HF Energy-335.111220
Nuclear repulsion energy162.631994
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 B3LYPultrafine/cc-pVTZ
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' 1932 1868 414.04      
2 A' 1717 1659 378.38      
3 A' 1376 1330 284.00      
4 A' 823 795 45.70      
5 A' 667 645 20.44      
6 A' 293 283 24.36      
7 A' 217 209 0.61      
8 A" 465 449 7.73      
9 A" 143 138 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 3815.9 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 3688.8 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 B3LYPultrafine/cc-pVTZ
ABC
0.41768 0.14285 0.10644

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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