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

All results from a given calculation for N2O5 (Dinitrogen pentoxide)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-483.035615
Energy at 298.15K-483.028833
Nuclear repulsion energy332.648114
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1936 1762 810.76
2 A' 1602 1458 77.02
3 A' 1481 1348 370.30
4 A' 1087 989 47.51
5 A' 990 901 607.60
6 A' 986 898 22.41
7 A' 861 784 66.37
8 A' 712 648 21.19
9 A' 505 460 5.58
10 A' 252 229 2.87
11 A" 1957 1781 838.79
12 A" 890 810 21.27
13 A" 669 609 0.07
14 A" 104 95 0.29
15 A" 35 32 0.68

Unscaled Zero Point Vibrational Energy (zpe) 7033.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 6401.2 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 HF/cc-pVTZ
ABC
0.22802 0.07004 0.06944

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.801 0.085 0.000
N2 0.070 1.154 0.000
N3 -0.128 -1.152 0.000
O4 -0.498 2.163 0.000
O5 1.208 0.904 0.000
O6 0.070 -1.577 1.060
O7 0.070 -1.577 -1.060

Atom - Atom Distances (Å)

  O1 N2 N3 O4 O5 O6 O7
O11.37921.40782.09972.16952.15462.1546
N21.37922.31431.15741.16502.92942.9294
N31.40782.31433.33482.45171.15881.1588
O42.09971.15743.33482.11983.92793.9279
O52.16951.16502.45172.11982.92802.9280
O62.15462.92941.15883.92792.92802.1193
O72.15462.92941.15883.92792.92802.1193

picture of Dinitrogen pentoxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 111.443 O1 N2 O6 43.709
O1 N3 O5 61.574 O1 N3 O7 113.823
N2 O1 N3 112.276 O4 N2 O6 144.317
O5 N3 O7 102.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 O -0.175      
2 N 0.612      
3 N 0.578      
4 O -0.251      
5 O -0.285      
6 O -0.240      
7 O -0.240      

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

  x y z Total
  -0.741 -0.066 0.000 0.743
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -38.236 1.385 0.000
y 1.385 -41.206 0.000
z 0.000 0.000 -38.012
Traceless
 xyz
x 1.373 1.385 0.000
y 1.385 -3.082 0.000
z 0.000 0.000 1.709
Polar
3z2-r23.418
x2-y22.970
xy1.385
xz0.000
yz0.000

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

  x y z
x 4.296 -0.737 0.000
y -0.737 6.148 0.000
z 0.000 0.000 4.739

<r2> (averge value of r2) Å2

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