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

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes C2 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-485.122276
Energy at 298.15K-485.126046
HF Energy-485.122276
Nuclear repulsion energy314.503180
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 PBEPBE/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 1696 1676 322.94      
2 A' 1357 1341 63.83      
3 A' 1255 1240 342.07      
4 A' 859 848 49.19      
5 A' 771 761 9.32      
6 A' 727 718 262.07      
7 A' 603 596 36.38      
8 A' 482 477 212.20      
9 A' 292 289 171.99      
10 A' 166 164 0.60      
11 A" 1825 1803 359.72      
12 A" 726 717 7.59      
13 A" 476 471 2.02      
14 A" 88 87 0.02      
15 A" 27 27 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5675.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 5606.8 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 PBEPBE/Def2TZVPP
ABC
0.20954 0.06162 0.06096

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.897 -0.161 0.000
N2 -0.006 -1.217 0.000
N3 0.246 1.079 0.000
O4 0.505 -2.265 0.000
O5 -0.006 1.665 1.438
O6 -1.599 -0.783 0.000
O7 -0.006 1.665 -1.438

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.39011.40092.14062.49372.57312.4937
N21.39012.31021.16613.22091.65093.2209
N31.40092.31023.35451.57322.62191.5732
O42.14061.16613.35454.21612.57364.2161
O52.49373.22091.57324.21613.25582.8766
O62.57311.65092.62192.57363.25583.2558
O72.49373.22091.57324.21612.87663.2558

picture of Dinitrogen pentoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 113.448 O1 N2 O6 115.320
O1 N3 O5 113.830 O1 N3 O7 113.830
N2 O1 N3 111.735 O4 N2 O6 131.232
O5 N3 O7 132.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.144      
2 N 0.413      
3 N 0.398      
4 O -0.195      
5 O -0.125      
6 O -0.222      
7 O -0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.182 1.280 0.000 1.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.622 1.038 0.000
y 1.038 -38.822 0.000
z 0.000 0.000 -37.351
Traceless
 xyz
x -0.536 1.038 0.000
y 1.038 -0.836 0.000
z 0.000 0.000 1.371
Polar
3z2-r22.743
x2-y20.200
xy1.038
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.169 -0.653 0.000
y -0.653 9.147 0.000
z 0.000 0.000 5.213


<r2> (average value of r2) Å2
<r2> 181.578
(<r2>)1/2 13.475

Conformer 2 (C2)

Jump to S1C1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-485.123118
Energy at 298.15K-485.126790
HF Energy-485.123118
Nuclear repulsion energy311.948507
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 PBEPBE/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 1793 1771 445.34      
2 A 1354 1337 33.20      
3 A 850 839 25.09      
4 A 761 752 0.03      
5 A 668 660 0.05      
6 A 350 346 1.31      
7 A 204 201 0.11      
8 A 50 50 0.18      
9 B 1746 1724 216.19      
10 B 1264 1249 381.37      
11 B 726 717 257.60      
12 B 702 694 17.25      
13 B 494 488 173.31      
14 B 238 235 386.15      
15 B 67 66 11.34      

Unscaled Zero Point Vibrational Energy (zpe) 5632.8 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 5564.7 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 PBEPBE/Def2TZVPP
ABC
0.22061 0.06327 0.05241

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.756
N2 0.000 1.336 -0.005
N3 0.000 -1.336 -0.005
O4 0.656 2.127 0.612
O5 -0.656 -2.127 0.612
O6 -0.681 1.444 -0.985
O7 0.681 -1.444 -0.985

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.53751.53752.23052.23052.36212.3621
N21.53752.67121.19893.57771.19783.0244
N31.53752.67123.57771.19893.02441.1978
O42.23051.19893.57774.45162.19173.9112
O52.23053.57771.19894.45163.91122.1917
O62.36211.19783.02442.19173.91123.1921
O72.36213.02441.19783.91122.19173.1921

picture of Dinitrogen pentoxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 O4 108.562 O1 N2 O6 118.913
O1 N3 O5 108.562 O1 N3 O7 118.913
N2 O1 N3 120.607 O4 N2 O6 132.259
O5 N3 O7 132.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.157      
2 N 0.413      
3 N 0.413      
4 O -0.165      
5 O -0.165      
6 O -0.169      
7 O -0.169      


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 -0.187 0.187
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.628 -0.851 0.000
y -0.851 -39.360 0.000
z 0.000 0.000 -40.103
Traceless
 xyz
x 4.104 -0.851 0.000
y -0.851 -1.495 0.000
z 0.000 0.000 -2.609
Polar
3z2-r2-5.218
x2-y23.732
xy-0.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.664 0.700 0.000
y 0.700 9.611 0.000
z 0.000 0.000 6.490


<r2> (average value of r2) Å2
<r2> 190.129
(<r2>)1/2 13.789