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All results from a given calculation for CH3NNCH3 ((Z)-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 C2V 1A1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-189.215840
Energy at 298.15K-189.223481
HF Energy-189.215840
Nuclear repulsion energy122.754011
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 A1 3181 3181 0.57      
2 A1 3053 3053 9.91      
3 A1 1739 1739 14.23      
4 A1 1492 1492 0.60      
5 A1 1418 1418 23.16      
6 A1 1117 1117 5.03      
7 A1 902 902 0.41      
8 A1 408 408 0.66      
9 A2 3125 3125 0.00      
10 A2 1499 1499 0.00      
11 A2 1098 1098 0.00      
12 A2 488 488 0.00      
13 A2 107 107 0.00      
14 B1 3123 3123 24.92      
15 B1 1528 1528 28.34      
16 B1 970 970 1.84      
17 B1 271 271 0.27      
18 B2 3180 3180 19.88      
19 B2 3051 3051 2.01      
20 B2 1473 1473 17.24      
21 B2 1396 1396 2.56      
22 B2 1188 1188 14.78      
23 B2 986 986 13.06      
24 B2 638 638 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 18714.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18714.6 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 M06-2X/6-311G**
ABC
0.54646 0.22808 0.17129

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.781
N2 0.000 -0.616 -0.781
C3 0.000 1.347 0.501
C4 0.000 -1.347 0.501
H5 0.000 2.408 0.271
H6 0.000 -2.408 0.271
H7 -0.887 1.104 1.094
H8 0.887 1.104 1.094
H9 0.887 -1.104 1.094
H10 -0.887 -1.104 1.094

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23111.47612.34402.07853.20162.13112.13112.69442.6944
N21.23112.34401.47613.20162.07852.69442.69442.13112.1311
C31.47612.34402.69331.08643.76201.09421.09422.67282.6728
C42.34401.47612.69333.76201.08642.67282.67281.09421.0942
H52.07853.20161.08643.76204.81661.77931.77933.71503.7150
H63.20162.07853.76201.08644.81663.71503.71501.77931.7793
H72.13112.69441.09422.67281.77933.71501.77432.83262.2080
H82.13112.69441.09422.67281.77933.71501.77432.20802.8326
H92.69442.13112.67281.09423.71501.77932.83262.20801.7743
H102.69442.13112.67281.09423.71501.77932.20802.83261.7743

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 119.689 N1 C3 H5 107.441
N1 C3 H7 111.151 N1 C3 H8 111.151
N2 N1 C3 119.689 N2 C4 H6 107.441
N2 C4 H9 111.151 N2 C4 H10 111.151
H5 C3 H7 109.367 H5 C3 H8 109.367
H6 C4 H9 109.367 H6 C4 H10 109.367
H7 C3 H8 108.339 H9 C4 H10 108.339
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 -0.143      
2 N -0.143      
3 C -0.328      
4 C -0.328      
5 H 0.164      
6 H 0.164      
7 H 0.153      
8 H 0.153      
9 H 0.153      
10 H 0.153      


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 3.310 3.310
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.624 0.000 0.000
y 0.000 -23.617 0.000
z 0.000 0.000 -29.172
Traceless
 xyz
x 1.771 0.000 0.000
y 0.000 3.281 0.000
z 0.000 0.000 -5.052
Polar
3z2-r2-10.104
x2-y2-1.007
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.167 0.000 0.000
y 0.000 7.209 0.000
z 0.000 0.000 4.988


<r2> (average value of r2) Å2
<r2> 79.295
(<r2>)1/2 8.905