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

using model chemistry: M06-2X/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-189.225272
Energy at 298.15K-189.232805
HF Energy-189.225272
Nuclear repulsion energy120.410417
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 M06-2X/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 Ag 3157 3157 0.00      
2 Ag 3062 3062 0.00      
3 Ag 1755 1755 0.00      
4 Ag 1503 1503 0.00      
5 Ag 1431 1431 0.00      
6 Ag 1239 1239 0.00      
7 Ag 956 956 0.00      
8 Ag 614 614 0.00      
9 Au 3152 3152 22.53      
10 Au 1501 1501 19.15      
11 Au 1154 1154 1.44      
12 Au 304 304 6.09      
13 Au 192 192 2.95      
14 Bg 3152 3152 0.00      
15 Bg 1500 1500 0.00      
16 Bg 1063 1063 0.00      
17 Bg 234 234 0.00      
18 Bu 3157 3157 23.21      
19 Bu 3061 3061 40.61      
20 Bu 1509 1509 33.60      
21 Bu 1433 1433 4.09      
22 Bu 1158 1158 1.41      
23 Bu 1062 1062 8.24      
24 Bu 360 360 13.84      

Unscaled Zero Point Vibrational Energy (zpe) 18853.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18853.5 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 M06-2X/6-311G*
ABC
1.40965 0.14927 0.14209

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.369 0.491 0.000
N2 -0.369 -0.491 0.000
C3 -0.369 1.753 0.000
C4 0.369 -1.753 0.000
H5 -1.448 1.589 0.000
H6 1.448 -1.589 0.000
H7 -0.062 2.321 0.881
H8 -0.062 2.321 -0.881
H9 0.062 -2.321 0.881
H10 0.062 -2.321 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.22901.46162.24432.12332.34412.07562.07562.96262.9626
N21.22902.24431.46162.34412.12332.96262.96262.07562.0756
C31.46162.24433.58271.09173.80451.09171.09174.19004.1900
C42.24431.46163.58273.80451.09174.19004.19001.09171.0917
H52.12332.34411.09173.80454.30071.79761.79764.28334.2833
H62.34412.12333.80451.09174.30074.28334.28331.79761.7976
H72.07562.96261.09174.19001.79764.28331.76134.64304.9659
H82.07562.96261.09174.19001.79764.28331.76134.96594.6430
H92.96262.07564.19001.09174.28331.79764.64304.96591.7613
H102.96262.07564.19001.09174.28331.79764.96594.64301.7613

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 112.766 N1 C3 H5 111.712
N1 C3 H7 107.881 N1 C3 H8 107.881
N2 N1 C3 112.766 N2 C4 H6 111.712
N2 C4 H9 107.881 N2 C4 H10 107.881
H5 C3 H7 110.831 H5 C3 H8 110.831
H6 C4 H9 110.831 H6 C4 H10 110.831
H7 C3 H8 107.538 H9 C4 H10 107.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.138      
2 N -0.138      
3 C -0.556      
4 C -0.556      
5 H 0.218      
6 H 0.218      
7 H 0.238      
8 H 0.238      
9 H 0.238      
10 H 0.238      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.903 -1.541 0.000
y -1.541 -20.427 0.000
z 0.000 0.000 -24.655
Traceless
 xyz
x -5.362 -1.541 0.000
y -1.541 5.852 0.000
z 0.000 0.000 -0.490
Polar
3z2-r2-0.980
x2-y2-7.476
xy-1.541
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.892 -0.177 0.000
y -0.177 8.224 0.000
z 0.000 0.000 4.190


<r2> (average value of r2) Å2
<r2> 92.897
(<r2>)1/2 9.638