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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-187.978242
Energy at 298.15K 
HF Energy-187.978242
Nuclear repulsion energy121.616691
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/LANL2DZ
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 3358 3022 2.61      
2 A1 3204 2884 39.84      
3 A1 1847 1662 8.65      
4 A1 1627 1464 0.24      
5 A1 1579 1421 16.65      
6 A1 1217 1095 6.66      
7 A1 945 851 4.20      
8 A1 359 324 0.53      
9 A2 3280 2951 0.00      
10 A2 1645 1481 0.00      
11 A2 1226 1104 0.00      
12 A2 512 460 0.00      
13 A2 82i 74i 0.00      
14 B1 3282 2954 87.49      
15 B1 1663 1497 38.32      
16 B1 1089 980 6.44      
17 B1 163 147 0.68      
18 B2 3355 3019 57.65      
19 B2 3200 2879 11.09      
20 B2 1615 1453 17.37      
21 B2 1560 1404 8.90      
22 B2 1286 1157 27.18      
23 B2 1044 939 1.87      
24 B2 673 606 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 19823.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 17839.2 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/LANL2DZ
ABC
0.55900 0.21510 0.16483

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.770
N2 0.000 -0.620 -0.770
C3 0.000 1.397 0.496
C4 0.000 -1.397 0.496
H5 0.000 2.439 0.225
H6 0.000 -2.439 0.225
H7 -0.881 1.186 1.093
H8 0.881 1.186 1.093
H9 0.881 -1.186 1.093
H10 -0.881 -1.186 1.093

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24001.48522.38122.07303.21632.13722.13722.74002.7400
N21.24002.38121.48523.21632.07302.74002.74002.13722.1372
C31.48522.38122.79361.07633.84491.08511.08512.79322.7932
C42.38121.48522.79363.84491.07632.79322.79321.08511.0851
H52.07303.21631.07633.84494.87711.76051.76053.82943.8294
H63.21632.07303.84491.07634.87713.82943.82941.76051.7605
H72.13722.74001.08512.79321.76053.82941.76182.95422.3713
H82.13722.74001.08512.79321.76053.82941.76182.37132.9542
H92.74002.13722.79321.08513.82941.76052.95422.37131.7618
H102.74002.13722.79321.08513.82941.76052.37132.95421.7618

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 121.537 N1 C3 H5 106.967
N1 C3 H7 111.555 N1 C3 H8 111.555
N2 N1 C3 121.537 N2 C4 H6 106.967
N2 C4 H9 111.555 N2 C4 H10 111.555
H5 C3 H7 109.077 H5 C3 H8 109.077
H6 C4 H9 109.077 H6 C4 H10 109.077
H7 C3 H8 108.552 H9 C4 H10 108.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.101      
2 N -0.101      
3 C -0.516      
4 C -0.516      
5 H 0.227      
6 H 0.227      
7 H 0.195      
8 H 0.195      
9 H 0.195      
10 H 0.195      


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 4.168 4.168
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.801 0.000 0.000
y 0.000 -23.482 0.000
z 0.000 0.000 -30.491
Traceless
 xyz
x 2.186 0.000 0.000
y 0.000 4.164 0.000
z 0.000 0.000 -6.350
Polar
3z2-r2-12.699
x2-y2-1.318
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.690 0.000 0.000
y 0.000 6.791 0.000
z 0.000 0.000 4.293


<r2> (average value of r2) Å2
<r2> 81.948
(<r2>)1/2 9.052