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

using model chemistry: HF/6-31G**

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**
 hartrees
Energy at 0K-188.058817
Energy at 298.15K 
HF Energy-188.058817
Nuclear repulsion energy123.472507
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**
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 3306 2984 3.59      
2 A1 3188 2878 23.12      
3 A1 1940 1751 10.24      
4 A1 1614 1457 0.66      
5 A1 1560 1408 7.31      
6 A1 1214 1096 2.28      
7 A1 982 886 5.30      
8 A1 395 356 0.39      
9 A2 3251 2934 0.00      
10 A2 1623 1465 0.00      
11 A2 1214 1096 0.00      
12 A2 517 467 0.00      
13 A2 26i 24i 0.00      
14 B1 3255 2938 56.63      
15 B1 1646 1486 19.45      
16 B1 1067 963 5.95      
17 B1 212 191 0.62      
18 B2 3303 2982 54.82      
19 B2 3182 2872 7.26      
20 B2 1600 1444 7.04      
21 B2 1539 1389 11.44      
22 B2 1296 1170 33.66      
23 B2 1094 987 2.78      
24 B2 682 616 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 19825.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 17894.7 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**
ABC
0.56391 0.22651 0.17192

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.607 -0.767
N2 0.000 -0.607 -0.767
C3 0.000 1.355 0.492
C4 0.000 -1.355 0.492
H5 0.000 2.407 0.244
H6 0.000 -2.407 0.244
H7 -0.881 1.135 1.086
H8 0.881 1.135 1.086
H9 0.881 -1.135 1.086
H10 -0.881 -1.135 1.086

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21451.46452.33182.06393.17892.11912.11912.69212.6921
N21.21452.33181.46453.17892.06392.69212.69212.11912.1191
C31.46452.33182.71101.08003.77031.08581.08582.70792.7079
C42.33181.46452.71103.77031.08002.70792.70791.08581.0858
H52.06393.17891.08003.77034.81331.76181.76183.74573.7457
H63.17892.06393.77031.08004.81333.74573.74571.76181.7618
H72.11912.69211.08582.70791.76183.74571.76272.87412.2700
H82.11912.69211.08582.70791.76183.74571.76272.27002.8741
H92.69212.11912.70791.08583.74571.76182.87412.27001.7627
H102.69212.11912.70791.08583.74571.76182.27002.87411.7627

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 120.726 N1 C3 H5 107.446
N1 C3 H7 111.528 N1 C3 H8 111.528
N2 N1 C3 120.726 N2 C4 H6 107.446
N2 C4 H9 111.528 N2 C4 H10 111.528
H5 C3 H7 108.868 H5 C3 H8 108.868
H6 C4 H9 108.868 H6 C4 H10 108.868
H7 C3 H8 108.536 H9 C4 H10 108.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.207      
2 N -0.207      
3 C -0.211      
4 C -0.211      
5 H 0.152      
6 H 0.152      
7 H 0.133      
8 H 0.133      
9 H 0.133      
10 H 0.133      


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 3.415 3.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.639 0.000 0.000
y 0.000 -23.356 0.000
z 0.000 0.000 -29.151
Traceless
 xyz
x 1.615 0.000 0.000
y 0.000 3.539 0.000
z 0.000 0.000 -5.154
Polar
3z2-r2-10.307
x2-y2-1.283
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.870 0.000 0.000
y 0.000 6.728 0.000
z 0.000 0.000 4.375


<r2> (average value of r2) Å2
<r2> 79.095
(<r2>)1/2 8.894