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

using model chemistry: PBEPBE/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-189.048889
Energy at 298.15K 
HF Energy-189.048889
Nuclear repulsion energy121.413478
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/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBEPBE/aug-cc-pVDZ
ABC
0.53882 0.22268 0.16772

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.786
N2 0.000 -0.627 -0.786
C3 0.000 1.361 0.503
C4 0.000 -1.361 0.503
H5 0.000 2.438 0.273
H6 0.000 -2.438 0.273
H7 -0.896 1.112 1.107
H8 0.896 1.112 1.107
H9 0.896 -1.112 1.107
H10 -0.896 -1.112 1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25411.48352.36972.09813.24302.15022.15022.72272.7227
N21.25412.36971.48353.24302.09812.72272.72272.15022.1502
C31.48352.36972.72281.10113.80661.10941.10942.69972.6997
C42.36971.48352.72283.80661.10112.69972.69971.10941.1094
H52.09813.24301.10113.80664.87641.80481.80483.75583.7558
H63.24302.09813.80661.10114.87643.75583.75581.80481.8048
H72.15022.72271.10942.69971.80483.75581.79272.85712.2247
H82.15022.72271.10942.69971.80483.75581.79272.22472.8571
H92.72272.15022.69971.10943.75581.80482.85712.22471.7927
H102.72272.15022.69971.10943.75581.80482.22472.85711.7927

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 119.673 N1 C3 H5 107.622
N1 C3 H7 111.233 N1 C3 H8 111.233
N2 N1 C3 119.673 N2 C4 H6 107.622
N2 C4 H9 111.233 N2 C4 H10 111.233
H5 C3 H7 109.470 H5 C3 H8 109.470
H6 C4 H9 109.470 H6 C4 H10 109.470
H7 C3 H8 107.799 H9 C4 H10 107.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.278      
2 N -0.278      
3 C 0.738      
4 C 0.738      
5 H -0.383      
6 H -0.383      
7 H -0.039      
8 H -0.039      
9 H -0.039      
10 H -0.039      


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 3.153 3.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.082 0.000 0.000
y 0.000 -24.041 0.000
z 0.000 0.000 -29.686
Traceless
 xyz
x 1.781 0.000 0.000
y 0.000 3.343 0.000
z 0.000 0.000 -5.124
Polar
3z2-r2-10.249
x2-y2-1.041
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.433 0.000 0.000
y 0.000 8.879 0.000
z 0.000 0.000 6.918


<r2> (average value of r2) Å2
<r2> 80.944
(<r2>)1/2 8.997