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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-188.096996
Energy at 298.15K 
HF Energy-188.096996
Nuclear repulsion energy123.557309
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
4/u)
Dep P Dep U
1 A1 3285 2985 3.46      
2 A1 3169 2879 25.36      
3 A1 1929 1752 10.67      
4 A1 1604 1457 0.13      
5 A1 1549 1407 9.98      
6 A1 1209 1098 2.39      
7 A1 976 887 5.20      
8 A1 391 355 0.45      
9 A2 3227 2931 0.00      
10 A2 1614 1466 0.00      
11 A2 1206 1096 0.00      
12 A2 516 469 0.00      
13 A2 56i 51i 0.00      
14 B1 3231 2935 62.30      
15 B1 1635 1485 21.85      
16 B1 1061 964 6.66      
17 B1 210 190 0.85      
18 B2 3283 2983 52.76      
19 B2 3162 2872 7.02      
20 B2 1590 1444 10.87      
21 B2 1528 1388 10.15      
22 B2 1290 1172 34.67      
23 B2 1091 991 2.93      
24 B2 679 617 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 19687.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17886.0 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
0.56422 0.22681 0.17215

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 1.355 0.492
C4 0.000 -1.355 0.492
H5 0.000 2.405 0.241
H6 0.000 -2.405 0.241
H7 -0.882 1.134 1.086
H8 0.882 1.134 1.086
H9 0.882 -1.134 1.086
H10 -0.882 -1.134 1.086

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21041.46522.32972.06293.17462.11872.11872.68972.6897
N21.21042.32971.46523.17462.06292.68972.68972.11872.1187
C31.46522.32972.71051.07973.76901.08621.08622.70712.7071
C42.32971.46522.71053.76901.07972.70712.70711.08621.0862
H52.06293.17461.07973.76904.81071.76291.76293.74443.7444
H63.17462.06293.76901.07974.81073.74443.74441.76291.7629
H72.11872.68971.08622.70711.76293.74441.76472.87402.2684
H82.11872.68971.08622.70711.76293.74441.76472.26842.8740
H92.68972.11872.70711.08623.74441.76292.87402.26841.7647
H102.68972.11872.70711.08623.74441.76292.26842.87401.7647

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 120.793 N1 C3 H5 107.341
N1 C3 H7 111.424 N1 C3 H8 111.424
N2 N1 C3 120.793 N2 C4 H6 107.341
N2 C4 H9 111.424 N2 C4 H10 111.424
H5 C3 H7 108.970 H5 C3 H8 108.970
H6 C4 H9 108.970 H6 C4 H10 108.970
H7 C3 H8 108.652 H9 C4 H10 108.652
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 -0.178      
2 N -0.178      
3 C -0.160      
4 C -0.160      
5 H 0.122      
6 H 0.122      
7 H 0.108      
8 H 0.108      
9 H 0.108      
10 H 0.108      


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 3.391 3.391
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.549 0.000 0.000
y 0.000 -23.472 0.000
z 0.000 0.000 -29.285
Traceless
 xyz
x 1.829 0.000 0.000
y 0.000 3.445 0.000
z 0.000 0.000 -5.274
Polar
3z2-r2-10.548
x2-y2-1.077
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.035 0.000 0.000
y 0.000 6.998 0.000
z 0.000 0.000 4.626


<r2> (average value of r2) Å2
<r2> 79.057
(<r2>)1/2 8.891