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

using model chemistry: M06-2X/6-31G**

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/6-31G**
 hartrees
Energy at 0K-189.184856
Energy at 298.15K-189.192373
HF Energy-189.184856
Nuclear repulsion energy120.197811
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3165 3008 0.00      
2 Ag 3066 2914 0.00      
3 Ag 1762 1675 0.00      
4 Ag 1493 1419 0.00      
5 Ag 1426 1356 0.00      
6 Ag 1238 1177 0.00      
7 Ag 952 905 0.00      
8 Ag 612 581 0.00      
9 Au 3159 3002 23.39      
10 Au 1494 1420 13.52      
11 Au 1144 1087 0.62      
12 Au 302 287 6.75      
13 Au 189 179 3.16      
14 Bg 3159 3002 0.00      
15 Bg 1494 1419 0.00      
16 Bg 1050 998 0.00      
17 Bg 239 227 0.00      
18 Bu 3165 3008 25.00      
19 Bu 3065 2913 38.17      
20 Bu 1499 1425 22.37      
21 Bu 1426 1355 1.43      
22 Bu 1152 1095 0.51      
23 Bu 1061 1008 6.92      
24 Bu 359 341 14.34      

Unscaled Zero Point Vibrational Energy (zpe) 18834.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 17900.1 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/6-31G**
ABC
1.39628 0.14912 0.14184

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.372 0.493 0.000
N2 -0.372 -0.493 0.000
C3 -0.372 1.753 0.000
C4 0.372 -1.753 0.000
H5 -1.453 1.589 0.000
H6 1.453 -1.589 0.000
H7 -0.068 2.323 0.882
H8 -0.068 2.323 -0.882
H9 0.068 -2.323 0.882
H10 0.068 -2.323 -0.882

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23501.46352.24542.12912.34532.07912.07912.96642.9664
N21.23502.24541.46352.34532.12912.96642.96642.07912.0791
C31.46352.24543.58351.09323.80741.09331.09334.19354.1935
C42.24541.46353.58353.80741.09324.19354.19351.09331.0933
H52.12912.34531.09323.80744.30601.79861.79864.28904.2890
H62.34532.12913.80741.09324.30604.28904.28901.79861.7986
H72.07912.96641.09334.19351.79864.28901.76314.64874.9719
H82.07912.96641.09334.19351.79864.28901.76314.97194.6487
H92.96642.07914.19351.09334.28901.79864.64874.97191.7631
H102.96642.07914.19351.09334.28901.79864.97194.64871.7631

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 112.351 N1 C3 H5 111.949
N1 C3 H7 107.938 N1 C3 H8 107.938
N2 N1 C3 112.351 N2 C4 H6 111.949
N2 C4 H9 107.938 N2 C4 H10 107.938
H5 C3 H7 110.683 H5 C3 H8 110.683
H6 C4 H9 110.683 H6 C4 H10 110.683
H7 C3 H8 107.481 H9 C4 H10 107.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.199      
2 N -0.199      
3 C -0.226      
4 C -0.226      
5 H 0.135      
6 H 0.135      
7 H 0.145      
8 H 0.145      
9 H 0.145      
10 H 0.145      


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 -27.358 -1.569 0.000
y -1.569 -20.060 0.000
z 0.000 0.000 -24.404
Traceless
 xyz
x -5.126 -1.569 0.000
y -1.569 5.821 0.000
z 0.000 0.000 -0.695
Polar
3z2-r2-1.389
x2-y2-7.298
xy-1.569
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.581 -0.111 0.000
y -0.111 7.923 0.000
z 0.000 0.000 4.063


<r2> (average value of r2) Å2
<r2> 92.806
(<r2>)1/2 9.634