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

using model chemistry: LSDA/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 LSDA/3-21G*
 hartrees
Energy at 0K-187.186293
Energy at 298.15K-187.193640
HF Energy-187.186293
Nuclear repulsion energy121.160114
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 LSDA/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 3112 3056 0.35      
2 A1 2944 2891 4.42      
3 A1 1473 1447 0.00      
4 A1 1440 1414 0.07      
5 A1 1339 1315 57.85      
6 A1 1040 1022 12.12      
7 A1 807 793 3.27      
8 A1 378 371 0.99      
9 A2 3023 2968 0.00      
10 A2 1466 1440 0.00      
11 A2 1042 1024 0.00      
12 A2 462 454 0.00      
13 A2 135 133 0.00      
14 B1 3008 2954 16.54      
15 B1 1492 1465 48.22      
16 B1 885 869 0.46      
17 B1 187 183 0.33      
18 B2 3111 3055 12.27      
19 B2 2950 2897 0.04      
20 B2 1444 1418 26.48      
21 B2 1338 1314 0.02      
22 B2 1122 1102 1.63      
23 B2 816 802 31.38      
24 B2 602 591 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 17808.1 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 17487.6 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 LSDA/3-21G*
ABC
0.52105 0.22727 0.16843

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.634 0.803
N2 0.000 -0.634 0.803
C3 0.000 1.342 -0.514
C4 0.000 -1.342 -0.514
H5 0.000 2.422 -0.314
H6 0.000 -2.422 -0.314
H7 0.894 1.071 -1.111
H8 -0.894 1.071 -1.111
H9 -0.894 -1.071 -1.111
H10 0.894 -1.071 -1.111

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26761.49542.37472.10843.25362.15752.15752.71492.7149
N21.26762.37471.49543.25362.10842.71492.71492.15752.1575
C31.49542.37472.68481.09823.76991.10871.10872.64242.6424
C42.37471.49542.68483.76991.09822.64242.64241.10871.1087
H52.10843.25361.09823.76994.84441.80541.80543.69333.6933
H63.25362.10843.76991.09824.84443.69333.69331.80541.8054
H72.15752.71491.10872.64241.80543.69331.78742.79052.1428
H82.15752.71491.10872.64241.80543.69331.78742.14282.7905
H92.71492.15752.64241.10873.69331.80542.79052.14281.7874
H102.71492.15752.64241.10873.69331.80542.14282.79051.7874

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 118.286 N1 C3 H5 107.784
N1 C3 H7 111.021 N1 C3 H8 111.021
N2 N1 C3 118.286 N2 C4 H6 107.784
N2 C4 H9 111.021 N2 C4 H10 111.021
H5 C3 H7 109.790 H5 C3 H8 109.790
H6 C4 H9 109.790 H6 C4 H10 109.790
H7 C3 H8 107.437 H9 C4 H10 107.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.162      
2 N -0.162      
3 C -0.564      
4 C -0.564      
5 H 0.256      
6 H 0.256      
7 H 0.235      
8 H 0.235      
9 H 0.235      
10 H 0.235      


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 -3.585 3.585
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.518 0.000 0.000
y 0.000 -23.372 0.000
z 0.000 0.000 -28.803
Traceless
 xyz
x 1.569 0.000 0.000
y 0.000 3.288 0.000
z 0.000 0.000 -4.858
Polar
3z2-r2-9.716
x2-y2-1.146
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.632 0.000 0.000
y 0.000 6.803 0.000
z 0.000 0.000 4.374


<r2> (average value of r2) Å2
<r2> 80.068
(<r2>)1/2 8.948