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: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-409.122598
Energy at 298.15K 
HF Energy-408.037971
Nuclear repulsion energy239.346769
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 CCD/6-31+G**
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 1459 1375 0.00      
2 Ag 840 792 0.00      
3 Ag 338 319 0.00      
4 Au 68 64 0.00      
5 B1u 1371 1292 410.71      
6 B1u 779 734 210.28      
7 B2g 721 679 0.00      
8 B2u 1935 1824 731.84      
9 B2u 278 262 0.03      
10 B3g 1897 1788 0.00      
11 B3g 542 510 0.00      
12 B3u 482 454 19.09      

Unscaled Zero Point Vibrational Energy (zpe) 5354.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5046.0 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 CCD/6-31+G**
ABC
0.21675 0.12884 0.08081

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.851
N2 0.000 0.000 -0.851
O3 0.000 1.103 1.314
O4 0.000 -1.103 1.314
O5 0.000 1.103 -1.314
O6 0.000 -1.103 -1.314

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.70271.19591.19592.43032.4303
N21.70272.43032.43031.19591.1959
O31.19592.43032.20512.62893.4313
O41.19592.43032.20513.43132.6289
O52.43031.19592.62893.43132.2051
O62.43031.19593.43132.62892.2051

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 112.784 N1 N2 O6 112.784
N2 N1 O3 112.784 N2 N1 O4 112.784
O3 N1 O4 134.432 O5 N2 O6 134.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability