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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-188.072436
Energy at 298.15K 
HF Energy-188.072436
Nuclear repulsion energy123.615945
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/6-31G(2df,p)
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 3286 2975 3.11      
2 A1 3175 2875 20.80      
3 A1 1927 1745 7.29      
4 A1 1605 1453 0.26      
5 A1 1548 1402 7.95      
6 A1 1210 1096 1.89      
7 A1 976 884 4.86      
8 A1 393 355 0.51      
9 A2 3237 2931 0.00      
10 A2 1613 1461 0.00      
11 A2 1210 1096 0.00      
12 A2 517 468 0.00      
13 A2 34i 31i 0.00      
14 B1 3241 2935 49.71      
15 B1 1636 1482 17.73      
16 B1 1061 961 5.35      
17 B1 212 192 0.63      
18 B2 3283 2973 54.29      
19 B2 3168 2869 7.10      
20 B2 1591 1440 6.55      
21 B2 1527 1382 10.94      
22 B2 1294 1171 36.00      
23 B2 1087 985 3.04      
24 B2 681 617 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 19721.9 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17858.1 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 HF/6-31G(2df,p)
ABC
0.56449 0.22720 0.17238

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

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 1.354 0.492
C4 0.000 -1.354 0.492
H5 0.000 2.405 0.243
H6 0.000 -2.405 0.243
H7 -0.882 1.132 1.086
H8 0.882 1.132 1.086
H9 0.882 -1.132 1.086
H10 -0.882 -1.132 1.086

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21021.46402.32812.06403.17522.11802.11802.68822.6882
N21.21022.32811.46403.17522.06402.68822.68822.11802.1180
C31.46402.32812.70741.08053.76721.08591.08592.70382.7038
C42.32811.46402.70743.76721.08052.70382.70381.08591.0859
H52.06403.17521.08053.76724.81061.76271.76273.74193.7419
H63.17522.06403.76721.08054.81063.74193.74191.76271.7627
H72.11802.68821.08592.70381.76273.74191.76352.87042.2648
H82.11802.68821.08592.70381.76273.74191.76352.26482.8704
H92.68822.11802.70381.08593.74191.76272.87042.26481.7635
H102.68822.11802.70381.08593.74191.76272.26482.87041.7635

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 120.751 N1 C3 H5 107.461
N1 C3 H7 111.459 N1 C3 H8 111.459
N2 N1 C3 120.751 N2 C4 H6 107.461
N2 C4 H9 111.459 N2 C4 H10 111.459
H5 C3 H7 108.909 H5 C3 H8 108.909
H6 C4 H9 108.909 H6 C4 H10 108.909
H7 C3 H8 108.581 H9 C4 H10 108.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.140      
2 N -0.140      
3 C -0.330      
4 C -0.330      
5 H 0.165      
6 H 0.165      
7 H 0.152      
8 H 0.152      
9 H 0.152      
10 H 0.152      


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 3.183 3.183
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.458 0.000 0.000
y 0.000 -23.223 0.000
z 0.000 0.000 -28.751
Traceless
 xyz
x 1.529 0.000 0.000
y 0.000 3.382 0.000
z 0.000 0.000 -4.911
Polar
3z2-r2-9.822
x2-y2-1.235
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.064 0.000 0.000
y 0.000 6.847 0.000
z 0.000 0.000 4.601


<r2> (average value of r2) Å2
<r2> 78.797
(<r2>)1/2 8.877