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

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-409.181860
Energy at 298.15K 
HF Energy-408.066160
Nuclear repulsion energy239.522443
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 QCISD/cc-pVDZ
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 1443 1384 0.00      
2 Ag 853 819 0.00      
3 Ag 348 334 0.00      
4 Au 94 91 0.00      
5 B1u 1343 1288 392.40      
6 B1u 784 752 204.94      
7 B2g 741 711 0.00      
8 B2u 1846 1771 590.10      
9 B2u 275 264 0.21      
10 B3g 1821 1748 0.00      
11 B3g 541 519 0.00      
12 B3u 480 461 20.85      

Unscaled Zero Point Vibrational Energy (zpe) 5285.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5070.9 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 QCISD/cc-pVDZ
ABC
0.21684 0.12911 0.08092

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.852
N2 0.000 0.000 -0.852
O3 0.000 1.102 1.313
O4 0.000 -1.102 1.313
O5 0.000 1.102 -1.313
O6 0.000 -1.102 -1.313

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.70501.19451.19452.42952.4295
N21.70502.42952.42951.19451.1945
O31.19452.42952.20462.62503.4280
O41.19452.42952.20463.42802.6250
O52.42951.19452.62503.42802.2046
O62.42951.19453.42802.62502.2046

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 112.652 N1 N2 O6 112.652
N2 N1 O3 112.652 N2 N1 O4 112.652
O3 N1 O4 134.696 O5 N2 O6 134.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability