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

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-186.871621
Energy at 298.15K-186.878772
HF Energy-186.871621
Nuclear repulsion energy117.661652
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/STO-3G
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 3482 3107 0.10      
2 A1 3282 2929 0.25      
3 A1 1636 1460 0.46      
4 A1 1567 1398 1.72      
5 A1 1491 1330 11.35      
6 A1 1123 1003 6.09      
7 A1 888 792 1.75      
8 A1 362 323 0.12      
9 A2 3454 3083 0.00      
10 A2 1648 1471 0.00      
11 A2 1110 991 0.00      
12 A2 440 393 0.00      
13 A2 107 95 0.00      
14 B1 3451 3080 0.94      
15 B1 1664 1485 14.83      
16 B1 987 881 0.80      
17 B1 212 190 0.06      
18 B2 3482 3107 0.30      
19 B2 3281 2928 2.27      
20 B2 1630 1455 6.06      
21 B2 1494 1333 6.82      
22 B2 1201 1072 11.92      
23 B2 961 858 13.61      
24 B2 613 547 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 19783.0 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 17654.3 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/STO-3G
ABC
0.48419 0.21435 0.15767

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.658 0.836
N2 0.000 -0.658 0.836
C3 0.000 1.383 -0.544
C4 0.000 -1.383 -0.544
H5 0.000 2.465 -0.332
H6 0.000 -2.465 -0.332
H7 0.901 1.122 -1.127
H8 -0.901 1.122 -1.127
H9 -0.901 -1.122 -1.127
H10 0.901 -1.122 -1.127

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31561.55872.46372.15143.33372.20882.20882.79862.7986
N21.31562.46371.55873.33372.15142.79862.79862.20882.2088
C31.55872.46372.76681.10173.85381.10441.10442.72582.7258
C42.46371.55872.76683.85381.10172.72582.72581.10441.1044
H52.15143.33371.10173.85384.92921.80131.80133.78273.7827
H63.33372.15143.85381.10174.92923.78273.78271.80131.8013
H72.20882.79861.10442.72581.80133.78271.80202.87842.2446
H82.20882.79861.10442.72581.80133.78271.80202.24462.8784
H92.79862.20882.72581.10443.78271.80132.87842.24461.8020
H102.79862.20882.72581.10443.78271.80132.24462.87841.8020

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 117.743 N1 C3 H5 106.672
N1 C3 H7 110.922 N1 C3 H8 110.922
N2 N1 C3 117.743 N2 C4 H6 106.672
N2 C4 H9 110.922 N2 C4 H10 110.922
H5 C3 H7 109.474 H5 C3 H8 109.474
H6 C4 H9 109.474 H6 C4 H10 109.474
H7 C3 H8 109.330 H9 C4 H10 109.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.096      
2 N -0.096      
3 C -0.176      
4 C -0.176      
5 H 0.095      
6 H 0.095      
7 H 0.088      
8 H 0.088      
9 H 0.088      
10 H 0.088      


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 -2.997 2.997
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.726 0.000 0.000
y 0.000 -22.679 0.000
z 0.000 0.000 -26.565
Traceless
 xyz
x 1.896 0.000 0.000
y 0.000 1.966 0.000
z 0.000 0.000 -3.862
Polar
3z2-r2-7.725
x2-y2-0.046
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.999 0.000 0.000
y 0.000 4.507 0.000
z 0.000 0.000 2.467


<r2> (average value of r2) Å2
<r2> 83.067
(<r2>)1/2 9.114