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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-409.624990
Energy at 298.15K 
HF Energy-408.188459
Nuclear repulsion energy238.062905
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 CCSD(T)/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 Ag 1398 1363        
2 Ag 829 808        
3 Ag 302 294        
4 Au 88 86        
5 B1u 1288 1256        
6 B1u 763 744        
7 B2g 712 694        
8 B2u 1814 1768        
9 B2u 248 242        
10 B3g 1782 1737        
11 B3g 513 500        
12 B3u 454 443        

Unscaled Zero Point Vibrational Energy (zpe) 5095.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 4967.3 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 CCSD(T)/cc-pVTZ
ABC
0.21700 0.12520 0.07940

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.872
N2 0.000 0.000 -0.872
O3 0.000 1.102 1.331
O4 0.000 -1.102 1.331
O5 0.000 1.102 -1.331
O6 0.000 -1.102 -1.331

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.74401.19371.19372.46322.4632
N21.74402.46322.46321.19371.1937
O31.19372.46322.20382.66203.4559
O41.19372.46322.20383.45592.6620
O52.46321.19372.66203.45592.2038
O62.46321.19373.45592.66202.2038

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 112.613 N1 N2 O6 112.613
N2 N1 O3 112.613 N2 N1 O4 112.613
O3 N1 O4 134.773 O5 N2 O6 134.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability