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All results from a given calculation for N2O4 (Dinitrogen tetroxide)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-406.305677
Energy at 298.15K 
HF Energy-405.656059
Nuclear repulsion energy236.100767
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 1243 1157 0.00      
2 Ag 837 779 0.00      
3 Ag 389 362 0.00      
4 Au 110 102 0.00      
5 B1u 1161 1081 376.16      
6 B1u 759 706 151.02      
7 B2g 701 652 0.00      
8 B2u 1610 1498 364.54      
9 B2u 265 247 0.79      
10 B3g 1579 1469 0.00      
11 B3g 520 484 0.00      
12 B3u 460 428 22.75      

Unscaled Zero Point Vibrational Energy (zpe) 4816.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4481.9 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 CID/3-21G*
ABC
0.20564 0.12956 0.07948

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.845
N2 0.000 0.000 -0.845
O3 0.000 1.132 1.312
O4 0.000 -1.132 1.312
O5 0.000 1.132 -1.312
O6 0.000 -1.132 -1.312

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.69101.22421.22422.43622.4362
N21.69102.43622.43621.22421.2242
O31.22422.43622.26392.62353.4653
O41.22422.43622.26393.46532.6235
O52.43621.22422.62353.46532.2639
O62.43621.22423.46532.62352.2639

picture of Dinitrogen tetroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O5 112.388 N1 N2 O6 112.388
N2 N1 O3 112.388 N2 N1 O4 112.388
O3 N1 O4 135.223 O5 N2 O6 135.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability