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

using model chemistry: CCSD/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 CCSD/6-31+G**
 hartrees
Energy at 0K-409.139224
Energy at 298.15K 
HF Energy-408.035742
Nuclear repulsion energy238.764782
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/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 1429 1334 0.00      
2 Ag 834 779 0.00      
3 Ag 339 317 0.00      
4 Au 66 62 0.00      
5 B1u 1336 1248 404.55      
6 B1u 767 716 208.11      
7 B2g 709 662 0.00      
8 B2u 1848 1726 729.05      
9 B2u 276 257 0.01      
10 B3g 1815 1695 0.00      
11 B3g 534 499 0.00      
12 B3u 475 444 18.55      

Unscaled Zero Point Vibrational Energy (zpe) 5213.5 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 4868.4 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/6-31+G**
ABC
0.21527 0.12858 0.08050

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.106 1.316
O4 0.000 -1.106 1.316
O5 0.000 1.106 -1.316
O6 0.000 -1.106 -1.316

Atom - Atom Distances (Å)
  N1 N2 O3 O4 O5 O6
N11.70221.20011.20012.43332.4333
N21.70222.43332.43331.20011.2001
O31.20012.43332.21262.63223.4387
O41.20012.43332.21263.43872.6322
O52.43331.20012.63223.43872.2126
O62.43331.20013.43872.63222.2126

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 112.798 N1 N2 O6 112.798
N2 N1 O3 112.798 N2 N1 O4 112.798
O3 N1 O4 134.404 O5 N2 O6 134.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability