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

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-188.088290
Energy at 298.15K 
HF Energy-188.088290
Nuclear repulsion energy123.615844
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 HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3303 2987 4.51      
2 A1 3188 2884 29.17      
3 A1 1930 1745 10.79      
4 A1 1619 1464 0.11      
5 A1 1567 1417 9.83      
6 A1 1219 1102 2.23      
7 A1 979 886 5.40      
8 A1 394 356 0.41      
9 A2 3243 2933 0.00      
10 A2 1631 1475 0.00      
11 A2 1221 1104 0.00      
12 A2 517 468 0.00      
13 A2 44i 40i 0.00      
14 B1 3248 2938 72.37      
15 B1 1653 1495 22.26      
16 B1 1075 973 6.94      
17 B1 218 198 0.89      
18 B2 3301 2985 62.18      
19 B2 3180 2876 8.31      
20 B2 1607 1453 11.36      
21 B2 1546 1399 9.76      
22 B2 1301 1176 34.86      
23 B2 1094 989 2.66      
24 B2 682 617 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 19835.9 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 17939.6 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 HF/6-311G*
ABC
0.56471 0.22704 0.17229

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.605 -0.766
N2 0.000 -0.605 -0.766
C3 0.000 1.354 0.492
C4 0.000 -1.354 0.492
H5 0.000 2.404 0.243
H6 0.000 -2.404 0.243
H7 -0.881 1.135 1.086
H8 0.881 1.135 1.086
H9 0.881 -1.135 1.086
H10 -0.881 -1.135 1.086

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21061.46402.32862.06213.17382.11852.11852.69002.6900
N21.21062.32861.46403.17382.06212.69002.69002.11852.1185
C31.46402.32862.70861.07863.76641.08501.08502.70672.7067
C42.32861.46402.70863.76641.07862.70672.70671.08501.0850
H52.06213.17381.07863.76644.80761.75991.75993.74313.7431
H63.17382.06213.76641.07864.80763.74313.74311.75991.7599
H72.11852.69001.08502.70671.75993.74311.76152.87332.2700
H82.11852.69001.08502.70671.75993.74311.76152.27002.8733
H92.69002.11852.70671.08503.74311.75992.87332.27001.7615
H102.69002.11852.70671.08503.74311.75992.27002.87331.7615

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 120.771 N1 C3 H5 107.423
N1 C3 H7 111.556 N1 C3 H8 111.556
N2 N1 C3 120.771 N2 C4 H6 107.423
N2 C4 H9 111.556 N2 C4 H10 111.556
H5 C3 H7 108.853 H5 C3 H8 108.853
H6 C4 H9 108.853 H6 C4 H10 108.853
H7 C3 H8 108.530 H9 C4 H10 108.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.143      
2 N -0.143      
3 C -0.555      
4 C -0.555      
5 H 0.241      
6 H 0.241      
7 H 0.229      
8 H 0.229      
9 H 0.229      
10 H 0.229      


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 3.380 3.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.617 0.000 0.000
y 0.000 -23.557 0.000
z 0.000 0.000 -29.363
Traceless
 xyz
x 1.842 0.000 0.000
y 0.000 3.433 0.000
z 0.000 0.000 -5.276
Polar
3z2-r2-10.551
x2-y2-1.061
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.966 0.000 0.000
y 0.000 6.874 0.000
z 0.000 0.000 4.532


<r2> (average value of r2) Å2
<r2> 79.053
(<r2>)1/2 8.891