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

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**
 hartrees
Energy at 0K-485.362917
Energy at 298.15K 
HF Energy-485.362917
Nuclear repulsion energy315.918481
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 TPSSh/6-31+G**
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' 1753 1687 365.12      
2 A' 1389 1337 61.89      
3 A' 1286 1238 360.07      
4 A' 870 838 56.66      
5 A' 788 758 7.12      
6 A' 726 699 277.78      
7 A' 618 595 76.74      
8 A' 499 480 236.14      
9 A' 308 296 178.02      
10 A' 175 168 0.96      
11 A" 1848 1779 400.86      
12 A" 724 697 8.31      
13 A" 492 474 2.13      
14 A" 84 81 0.05      
15 A" 24i 23i 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5768.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5551.8 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 TPSSh/6-31+G**
ABC
0.20935 0.06266 0.06202

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.896 -0.159 0.000
N2 -0.007 -1.216 0.000
N3 0.247 1.081 0.000
O4 0.514 -2.260 0.000
O5 -0.007 1.665 1.436
O6 -1.606 -0.792 0.000
O7 -0.007 1.665 -1.436

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.39061.39952.13602.49102.58122.4910
N21.39062.31131.16653.21971.65473.2197
N31.39952.31133.35201.57122.63491.5712
O42.13601.16653.35204.21232.57874.2123
O52.49103.21971.57124.21233.26512.8726
O62.58121.65472.63492.57873.26513.2651
O72.49103.21971.57124.21232.87263.2651

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 113.009 O1 N2 O6 115.635
O1 N3 O5 113.846 O1 N3 O7 113.846
N2 O1 N3 111.875 O4 N2 O6 131.356
O5 N3 O7 132.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.151      
2 N -0.079      
3 N -0.140      
4 O -0.022      
5 O 0.061      
6 O -0.031      
7 O 0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.250 -0.972 0.000 1.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.337 -0.710 0.000
y -0.710 9.011 0.000
z 0.000 0.000 5.427


<r2> (average value of r2) Å2
<r2> 179.569
(<r2>)1/2 13.400

Conformer 2 (C2)

Jump to S1C1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-485.363728
Energy at 298.15K-485.367531
HF Energy-485.363728
Nuclear repulsion energy314.208959
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 TPSSh/6-31+G**
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 1827 1758 435.34      
2 A 1385 1333 39.29      
3 A 861 829 27.15      
4 A 781 751 0.86      
5 A 664 639 0.00      
6 A 364 351 1.42      
7 A 213 205 0.30      
8 A 57 55 0.29      
9 B 1782 1715 311.22      
10 B 1291 1243 377.22      
11 B 726 699 275.46      
12 B 710 683 17.44      
13 B 523 503 234.84      
14 B 297 286 375.35      
15 B 58 56 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 5769.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5553.0 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 TPSSh/6-31+G**
ABC
0.21985 0.06437 0.05485

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.798
N2 0.000 1.233 0.021
N3 0.000 -1.233 0.021
O4 0.616 2.101 0.570
O5 -0.616 -2.101 0.570
O6 -0.650 1.220 -0.988
O7 0.650 -1.220 -0.988

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.45761.45762.20102.20102.25832.2583
N21.45762.46671.19703.43451.20012.7312
N31.45762.46673.43451.19702.73121.2001
O42.20101.19703.43454.37832.19163.6680
O52.20103.43451.19704.37833.66802.1916
O62.25831.20012.73122.19163.66802.7648
O72.25832.73121.20013.66802.19162.7648

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 111.648 O1 N2 O6 116.024
O1 N3 O5 111.648 O1 N3 O7 116.024
N2 O1 N3 115.588 O4 N2 O6 132.213
O5 N3 O7 132.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.073      
2 N -0.025      
3 N -0.025      
4 O -0.007      
5 O -0.007      
6 O -0.004      
7 O -0.004      


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 -0.053 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.172 0.892 0.000
y 0.892 9.343 0.000
z 0.000 0.000 6.433


<r2> (average value of r2) Å2
<r2> 185.755
(<r2>)1/2 13.629