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

using model chemistry: wB97X-D/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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-485.184447
Energy at 298.15K 
HF Energy-485.184447
Nuclear repulsion energy321.439379
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 wB97X-D/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' 1836 1749 450.44      
2 A' 1449 1380 65.52      
3 A' 1345 1281 332.88      
4 A' 925 881 65.32      
5 A' 844 804 5.93      
6 A' 759 722 313.59      
7 A' 699 666 216.71      
8 A' 571 544 193.41      
9 A' 387 368 87.49      
10 A' 209 199 1.51      
11 A" 1882 1793 466.44      
12 A" 754 718 11.35      
13 A" 558 532 1.46      
14 A" 88 83 0.14      
15 A" 24i 23i 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 6140.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5847.8 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 wB97X-D/6-31+G**
ABC
0.21378 0.06546 0.06481

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.894 -0.159 0.000
N2 -0.006 -1.212 0.000
N3 0.249 1.078 0.000
O4 0.521 -2.249 0.000
O5 -0.006 1.661 1.433
O6 -1.615 -0.798 0.000
O7 -0.006 1.661 -1.433

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.38591.39522.12312.48512.58952.4851
N21.38592.30491.16243.21121.66193.2112
N31.39522.30493.33811.56802.64471.5680
O42.12311.16243.33814.19742.58234.1974
O52.48513.21121.56804.19743.26962.8665
O62.58951.66192.64472.58233.26963.2696
O72.48513.21121.56804.19742.86653.2696

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 112.547 O1 N2 O6 116.054
O1 N3 O5 113.870 O1 N3 O7 113.870
N2 O1 N3 111.945 O4 N2 O6 131.400
O5 N3 O7 132.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.134      
2 N 0.034      
3 N -0.078      
4 O -0.050      
5 O 0.011      
6 O -0.063      
7 O 0.011      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.414 0.466 0.000 0.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.744 1.235 0.000
y 1.235 -40.343 0.000
z 0.000 0.000 -38.066
Traceless
 xyz
x 0.461 1.235 0.000
y 1.235 -1.938 0.000
z 0.000 0.000 1.477
Polar
3z2-r22.955
x2-y21.600
xy1.235
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.142 -0.717 0.000
y -0.717 8.020 0.000
z 0.000 0.000 5.372


<r2> (average value of r2) Å2
<r2> 173.544
(<r2>)1/2 13.174

Conformer 2 (C2)

Jump to S1C1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-485.184869
Energy at 298.15K-485.189094
HF Energy-485.184869
Nuclear repulsion energy320.340387
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 wB97X-D/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 1882 1793 438.63      
2 A 1446 1377 48.02      
3 A 919 876 26.64      
4 A 837 797 4.46      
5 A 695 662 0.41      
6 A 417 397 1.12      
7 A 244 233 0.72      
8 A 73 70 0.47      
9 B 1841 1753 468.87      
10 B 1347 1283 339.30      
11 B 765 729 329.03      
12 B 756 720 35.88      
13 B 648 617 371.59      
14 B 431 410 188.29      
15 B 52 50 1.59      

Unscaled Zero Point Vibrational Energy (zpe) 6176.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5882.0 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 wB97X-D/6-31+G**
ABC
0.22314 0.06684 0.05928

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.752
N2 0.000 1.294 -0.002
N3 0.000 -1.294 -0.002
O4 0.664 2.081 0.594
O5 -0.664 -2.081 0.594
O6 -0.687 1.397 -0.968
O7 0.687 -1.397 -0.968

Atom - Atom Distances (Å)
  O1 N2 N3 O4 O5 O6 O7
O11.49741.49742.19032.19032.31992.3199
N21.49742.58751.19023.49101.18972.9405
N31.49742.58753.49101.19022.94051.1897
O42.19031.19023.49104.36932.17553.8134
O52.19033.49101.19024.36933.81342.1755
O62.31991.18972.94052.17553.81343.1138
O72.31992.94051.18973.81342.17553.1138

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 108.636 O1 N2 O6 118.945
O1 N3 O5 108.636 O1 N3 O7 118.945
N2 O1 N3 119.541 O4 N2 O6 132.154
O5 N3 O7 132.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.060      
2 N 0.047      
3 N 0.047      
4 O -0.041      
5 O -0.041      
6 O -0.036      
7 O -0.036      


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 0.211 0.211
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.920 -1.345 0.000
y -1.345 -40.660 0.000
z 0.000 0.000 -39.780
Traceless
 xyz
x 3.300 -1.345 0.000
y -1.345 -2.310 0.000
z 0.000 0.000 -0.990
Polar
3z2-r2-1.980
x2-y23.740
xy-1.345
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.503 1.042 0.000
y 1.042 8.221 0.000
z 0.000 0.000 5.943


<r2> (average value of r2) Å2
<r2> 177.498
(<r2>)1/2 13.323