National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.1.a.

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1Ag
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-408.353853
Energy at 298.15K-408.347594
Nuclear repulsion energy238.513241
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Ag 1459 1443 0.00
2 Ag 848 838 0.00
3 Ag 307 303 0.00
4 Au 97 96 0.00
5 B1u 1328 1313 385.43
6 B1u 757 749 218.74
7 B2g 693 685 0.00
8 B2u 1875 1854 580.15
9 B2u 219 216 0.13
10 B3g 1843 1822 0.00
11 B3g 502 496 0.00
12 B3u 426 421 13.74

Unscaled Zero Point Vibrational Energy (zpe) 5177.0 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 5117.5 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 LSDA/cc-pVTZ
ABC
0.21977 0.12383 0.07920

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.886
N2 0.000 0.000 -0.886
O3 0.000 1.095 1.336
O4 0.000 -1.095 1.336
O5 0.000 1.095 -1.336
O6 0.000 -1.095 -1.336

Atom - Atom Distances (Å)

  N1 N2 O3 O4 O5 O6
N11.77121.18391.18392.47662.4766
N21.77122.47662.47661.18391.1839
O31.18392.47662.18992.67173.4545
O41.18392.47662.18993.45452.6717
O52.47661.18392.67173.45452.1899
O62.47661.18393.45452.67172.1899

picture of Dinitrogen tetroxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O5 112.353 N1 N2 O6 112.353
N2 N1 O3 112.353 N2 N1 O4 112.353
O3 N1 O4 135.293 O5 N2 O6 135.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.245      
2 N 0.245      
3 O -0.122      
4 O -0.122      
5 O -0.122      
6 O -0.122      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -29.180 0.000 0.000
y 0.000 -35.822 0.000
z 0.000 0.000 -33.702
Traceless
 xyz
x 5.582 0.000 0.000
y 0.000 -4.381 0.000
z 0.000 0.000 -1.201
Polar
3z2-r2-2.401
x2-y26.642
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 2.365 0.000 0.000
y 0.000 6.557 0.000
z 0.000 0.000 6.684

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000