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

using model chemistry: PBEPBEultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-189.089541
Energy at 298.15K 
HF Energy-189.089541
Nuclear repulsion energy121.843990
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 PBEPBEultrafine/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at PBEPBEultrafine/cc-pVTZ
ABC
0.54100 0.22423 0.16866

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.785
N2 0.000 -0.623 -0.785
C3 0.000 1.358 0.502
C4 0.000 -1.358 0.502
H5 0.000 2.428 0.275
H6 0.000 -2.428 0.275
H7 -0.890 1.112 1.104
H8 0.890 1.112 1.104
H9 0.890 -1.112 1.104
H10 -0.890 -1.112 1.104

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24541.48252.36222.09393.23002.14502.14502.71492.7149
N21.24542.36221.48253.23002.09392.71492.71492.14502.1450
C31.48252.36222.71591.09423.79311.10231.10232.69362.6936
C42.36221.48252.71593.79311.09422.69362.69361.10231.1023
H52.09393.23001.09423.79314.85671.79231.79233.74353.7435
H63.23002.09393.79311.09424.85673.74353.74351.79231.7923
H72.14502.71491.10232.69361.79233.74351.78022.84882.2241
H82.14502.71491.10232.69361.79233.74351.78022.22412.8488
H92.71492.14502.69361.10233.74351.79232.84882.22411.7802
H102.71492.14502.69361.10233.74351.79232.22412.84881.7802

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 119.732 N1 C3 H5 107.754
N1 C3 H7 111.317 N1 C3 H8 111.317
N2 N1 C3 119.732 N2 C4 H6 107.754
N2 C4 H9 111.317 N2 C4 H10 111.317
H5 C3 H7 109.363 H5 C3 H8 109.363
H6 C4 H9 109.363 H6 C4 H10 109.363
H7 C3 H8 107.705 H9 C4 H10 107.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.093      
2 N -0.093      
3 C -0.200      
4 C -0.200      
5 H 0.111      
6 H 0.111      
7 H 0.091      
8 H 0.091      
9 H 0.091      
10 H 0.091      


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 3.026 3.026
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.752 0.000 0.000
y 0.000 -23.812 0.000
z 0.000 0.000 -28.995
Traceless
 xyz
x 1.652 0.000 0.000
y 0.000 3.062 0.000
z 0.000 0.000 -4.713
Polar
3z2-r2-9.426
x2-y2-0.940
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.788 0.000 0.000
y 0.000 8.157 0.000
z 0.000 0.000 5.895


<r2> (average value of r2) Å2
<r2> 80.298
(<r2>)1/2 8.961