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

using model chemistry: B3LYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/3-21G*
 hartrees
Energy at 0K-188.201633
Energy at 298.15K-188.208895
HF Energy-188.201633
Nuclear repulsion energy119.891631
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 B3LYP/3-21G*
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 3174 3053 1.82      
2 A1 3042 2926 7.99      
3 A1 1539 1481 0.19      
4 A1 1480 1424 0.03      
5 A1 1395 1342 35.49      
6 A1 1080 1039 10.86      
7 A1 766 737 1.58      
8 A1 355 342 0.77      
9 A2 3106 2988 0.00      
10 A2 1545 1487 0.00      
11 A2 1085 1043 0.00      
12 A2 452 435 0.00      
13 A2 104 100 0.00      
14 B1 3103 2985 32.00      
15 B1 1567 1507 29.72      
16 B1 940 904 0.07      
17 B1 172 165 0.01      
18 B2 3172 3052 26.74      
19 B2 3039 2924 0.44      
20 B2 1523 1465 16.54      
21 B2 1404 1351 1.71      
22 B2 1159 1115 10.56      
23 B2 808 777 24.76      
24 B2 593 570 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18300.8 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 17605.3 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 B3LYP/3-21G*
ABC
0.51462 0.21788 0.16253

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.633 0.807
N2 0.000 -0.633 0.807
C3 0.000 1.381 -0.524
C4 0.000 -1.381 -0.524
H5 0.000 2.443 -0.283
H6 0.000 -2.443 -0.283
H7 0.892 1.132 -1.111
H8 -0.892 1.132 -1.111
H9 -0.892 -1.132 -1.111
H10 0.892 -1.132 -1.111

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26531.52722.41382.11323.26302.17362.17362.75472.7547
N21.26532.41381.52723.26302.11322.75472.75472.17362.1736
C31.52722.41382.76181.08883.83131.09631.09632.73002.7300
C42.41381.52722.76183.83131.08882.73002.73001.09631.0963
H52.11323.26301.08883.83134.88561.78871.78873.77593.7759
H63.26302.11323.83131.08884.88563.77593.77591.78871.7887
H72.17362.75471.09632.73001.78873.77591.78322.88142.2634
H82.17362.75471.09632.73001.78873.77591.78322.26342.8814
H92.75472.17362.73001.09633.77591.78872.88142.26341.7832
H102.75472.17362.73001.09633.77591.78872.26342.88141.7832

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 119.339 N1 C3 H5 106.562
N1 C3 H7 110.826 N1 C3 H8 110.826
N2 N1 C3 119.339 N2 C4 H6 106.562
N2 C4 H9 110.826 N2 C4 H10 110.826
H5 C3 H7 109.887 H5 C3 H8 109.887
H6 C4 H9 109.887 H6 C4 H10 109.887
H7 C3 H8 108.836 H9 C4 H10 108.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.174      
2 N -0.174      
3 C -0.476      
4 C -0.476      
5 H 0.229      
6 H 0.229      
7 H 0.211      
8 H 0.211      
9 H 0.211      
10 H 0.211      


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 -3.491 3.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.473 0.000 0.000
y 0.000 -23.391 0.000
z 0.000 0.000 -28.836
Traceless
 xyz
x 1.640 0.000 0.000
y 0.000 3.264 0.000
z 0.000 0.000 -4.904
Polar
3z2-r2-9.808
x2-y2-1.082
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.550 0.000 0.000
y 0.000 6.757 0.000
z 0.000 0.000 4.252


<r2> (average value of r2) Å2
<r2> 82.210
(<r2>)1/2 9.067