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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-188.065235
Energy at 298.15K 
HF Energy-188.065235
Nuclear repulsion energy123.362779
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/cc-pVDZ
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 3304 3000 2.91      
2 A1 3182 2889 21.17      
3 A1 1942 1763 10.55      
4 A1 1583 1438 0.12      
5 A1 1526 1385 8.60      
6 A1 1199 1088 2.10      
7 A1 982 892 5.14      
8 A1 389 353 0.61      
9 A2 3253 2953 0.00      
10 A2 1593 1447 0.00      
11 A2 1194 1085 0.00      
12 A2 514 467 0.00      
13 A2 47i 43i 0.00      
14 B1 3256 2956 53.63      
15 B1 1613 1465 19.48      
16 B1 1042 946 4.93      
17 B1 202 184 0.72      
18 B2 3302 2998 48.87      
19 B2 3175 2883 9.49      
20 B2 1569 1425 8.14      
21 B2 1505 1367 12.39      
22 B2 1281 1164 38.60      
23 B2 1096 995 4.02      
24 B2 681 618 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 19667.7 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 17858.3 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/cc-pVDZ
ABC
0.56302 0.22641 0.17192

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

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 0.491
C4 0.000 -1.355 0.491
H5 0.000 2.413 0.241
H6 0.000 -2.413 0.241
H7 -0.887 1.133 1.089
H8 0.887 1.133 1.089
H9 0.887 -1.133 1.089
H10 -0.887 -1.133 1.089

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21311.46422.33062.06823.18282.12362.12362.69432.6943
N21.21312.33061.46423.18282.06822.69432.69432.12362.1236
C31.46422.33062.71031.08673.77601.09231.09232.70862.7086
C42.33061.46422.71033.77601.08672.70862.70861.09231.0923
H52.06823.18281.08673.77604.82511.77271.77273.75233.7523
H63.18282.06823.77601.08674.82513.75233.75231.77271.7727
H72.12362.69431.09232.70861.77273.75231.77352.87812.2668
H82.12362.69431.09232.70861.77273.75231.77352.26682.8781
H92.69432.12362.70861.09233.75231.77272.87812.26681.7735
H102.69432.12362.70861.09233.75231.77272.26682.87811.7735

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 120.748 N1 C3 H5 107.417
N1 C3 H7 111.511 N1 C3 H8 111.511
N2 N1 C3 120.748 N2 C4 H6 107.417
N2 C4 H9 111.511 N2 C4 H10 111.511
H5 C3 H7 108.891 H5 C3 H8 108.891
H6 C4 H9 108.891 H6 C4 H10 108.891
H7 C3 H8 108.555 H9 C4 H10 108.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.198      
2 N -0.198      
3 C 0.052      
4 C 0.052      
5 H 0.058      
6 H 0.058      
7 H 0.044      
8 H 0.044      
9 H 0.044      
10 H 0.044      


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 3.262 3.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.501 0.000 0.000
y 0.000 -23.408 0.000
z 0.000 0.000 -29.000
Traceless
 xyz
x 1.704 0.000 0.000
y 0.000 3.343 0.000
z 0.000 0.000 -5.046
Polar
3z2-r2-10.092
x2-y2-1.093
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.938 0.000 0.000
y 0.000 6.877 0.000
z 0.000 0.000 4.482


<r2> (average value of r2) Å2
<r2> 79.118
(<r2>)1/2 8.895