return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-409.311508
Energy at 298.15K 
HF Energy-408.137277
Nuclear repulsion energy240.740292
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/6-311G*
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 1439 1378 0.00      
2 Ag 866 829 0.00      
3 Ag 362 346 0.00      
4 Au 87 83 0.00      
5 B1u 1344 1287 390.25      
6 B1u 795 761 204.58      
7 B2g 731 700 0.00      
8 B2u 1841 1763 645.06      
9 B2u 288 276 0.15      
10 B3g 1816 1739 0.00      
11 B3g 550 526 0.00      
12 B3u 487 466 19.27      

Unscaled Zero Point Vibrational Energy (zpe) 5302.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5076.8 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 QCISD/6-311G*
ABC
0.21920 0.13048 0.08179

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.844
N2 0.000 0.000 -0.844
O3 0.000 1.096 1.307
O4 0.000 -1.096 1.307
O5 0.000 1.096 -1.307
O6 0.000 -1.096 -1.307

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.68861.18991.18992.41422.4142
N21.68862.41422.41421.18991.1899
O31.18992.41422.19272.61333.4114
O41.18992.41422.19273.41142.6133
O52.41421.18992.61333.41142.1927
O62.41421.18993.41142.61332.1927

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 112.867 N1 N2 O6 112.867
N2 N1 O3 112.867 N2 N1 O4 112.867
O3 N1 O4 134.266 O5 N2 O6 134.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability