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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: PBEPBE/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-188.957198
Energy at 298.15K 
HF Energy-188.957198
Nuclear repulsion energy119.603881
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/6-31G
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G
ABC
0.52603 0.21324 0.16111

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.636 -0.796
N2 0.000 -0.636 -0.796
C3 0.000 1.397 0.513
C4 0.000 -1.397 0.513
H5 0.000 2.465 0.263
H6 0.000 -2.465 0.263
H7 -0.896 1.160 1.117
H8 0.896 1.160 1.117
H9 0.896 -1.160 1.117
H10 -0.896 -1.160 1.117

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.27151.51432.41782.11323.27612.17652.17652.77242.7724
N21.27152.41781.51433.27612.11322.77242.77242.17652.1765
C31.51432.41782.79401.09653.86961.10631.10632.77542.7754
C42.41781.51432.79403.86961.09652.77542.77541.10631.1063
H52.11323.27611.09653.86964.92911.79881.79883.82973.8297
H63.27612.11323.86961.09654.92913.82973.82971.79881.7988
H72.17652.77241.10632.77541.79883.82971.79152.93042.3190
H82.17652.77241.10632.77541.79883.82971.79152.31902.9304
H92.77242.17652.77541.10633.82971.79882.93042.31901.7915
H102.77242.17652.77541.10633.82971.79882.31902.93041.7915

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 120.179 N1 C3 H5 106.988
N1 C3 H7 111.362 N1 C3 H8 111.362
N2 N1 C3 120.179 N2 C4 H6 106.988
N2 C4 H9 111.362 N2 C4 H10 111.362
H5 C3 H7 109.490 H5 C3 H8 109.490
H6 C4 H9 109.490 H6 C4 H10 109.490
H7 C3 H8 108.129 H9 C4 H10 108.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.151      
2 N -0.151      
3 C -0.396      
4 C -0.396      
5 H 0.195      
6 H 0.195      
7 H 0.176      
8 H 0.176      
9 H 0.176      
10 H 0.176      


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 3.636 3.636
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.584 0.000 0.000
y 0.000 -23.440 0.000
z 0.000 0.000 -29.406
Traceless
 xyz
x 1.839 0.000 0.000
y 0.000 3.555 0.000
z 0.000 0.000 -5.394
Polar
3z2-r2-10.788
x2-y2-1.144
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.915 0.000 0.000
y 0.000 7.373 0.000
z 0.000 0.000 4.899


<r2> (average value of r2) Å2
<r2> 83.093
(<r2>)1/2 9.116