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

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-188.099914
Energy at 298.15K-188.107430
HF Energy-188.099914
Nuclear repulsion energy120.859283
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 B1B95/3-21G*
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 3208 3063 1.17      
2 A1 3062 2924 6.38      
3 A1 1548 1478 0.05      
4 A1 1501 1434 0.35      
5 A1 1417 1353 41.22      
6 A1 1094 1044 11.99      
7 A1 804 767 1.33      
8 A1 398 380 0.72      
9 A2 3134 2993 0.00      
10 A2 1547 1478 0.00      
11 A2 1094 1044 0.00      
12 A2 459 439 0.00      
13 A2 133 127 0.00      
14 B1 3131 2990 27.11      
15 B1 1576 1505 36.95      
16 B1 953 910 0.01      
17 B1 248 237 0.01      
18 B2 3206 3061 22.02      
19 B2 3060 2922 0.23      
20 B2 1522 1453 20.00      
21 B2 1410 1347 1.30      
22 B2 1170 1117 8.45      
23 B2 839 802 21.57      
24 B2 609 581 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 18560.6 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 17723.5 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 B1B95/3-21G*
ABC
0.51926 0.22365 0.16614

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 0.804
N2 0.000 -0.630 0.804
C3 0.000 1.359 -0.520
C4 0.000 -1.359 -0.520
H5 0.000 2.422 -0.295
H6 0.000 -2.422 -0.295
H7 0.889 1.103 -1.105
H8 -0.889 1.103 -1.105
H9 -0.889 -1.103 -1.105
H10 0.889 -1.103 -1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26021.51192.38992.10203.24392.15872.15872.72782.7278
N21.26022.38991.51193.24392.10202.72782.72782.15872.1587
C31.51192.38992.71841.08643.78791.09461.09462.68272.6827
C42.38991.51192.71843.78791.08642.68272.68271.09461.0946
H52.10203.24391.08643.78794.84391.78491.78493.72503.7250
H63.24392.10203.78791.08644.84393.72503.72501.78491.7849
H72.15872.72781.09462.68271.78493.72501.77822.83402.2068
H82.15872.72781.09462.68271.78493.72501.77822.20682.8340
H92.72782.15872.68271.09463.72501.78492.83402.20681.7782
H102.72782.15872.68271.09463.72501.78492.20682.83401.7782

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 118.834 N1 C3 H5 106.852
N1 C3 H7 110.816 N1 C3 H8 110.816
N2 N1 C3 118.834 N2 C4 H6 106.852
N2 C4 H9 110.816 N2 C4 H10 110.816
H5 C3 H7 109.851 H5 C3 H8 109.851
H6 C4 H9 109.851 H6 C4 H10 109.851
H7 C3 H8 108.643 H9 C4 H10 108.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.183      
2 N -0.183      
3 C -0.526      
4 C -0.526      
5 H 0.251      
6 H 0.251      
7 H 0.229      
8 H 0.229      
9 H 0.229      
10 H 0.229      


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 -3.609 3.609
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.415 0.000 0.000
y 0.000 -23.228 0.000
z 0.000 0.000 -28.836
Traceless
 xyz
x 1.617 0.000 0.000
y 0.000 3.397 0.000
z 0.000 0.000 -5.014
Polar
3z2-r2-10.028
x2-y2-1.186
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.538 0.000 0.000
y 0.000 6.630 0.000
z 0.000 0.000 4.204


<r2> (average value of r2) Å2
<r2> 80.775
(<r2>)1/2 8.987