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

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-189.256621
Energy at 298.15K-189.263823
HF Energy-189.256621
Nuclear repulsion energy120.974410
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 BLYP/cc-pVTZ
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 3061 3051 1.31      
2 A1 2939 2930 15.72      
3 A1 1546 1542 14.13      
4 A1 1432 1428 0.12      
5 A1 1348 1344 22.61      
6 A1 1055 1052 5.58      
7 A1 782 779 0.50      
8 A1 343 342 1.27      
9 A2 2997 2988 0.00      
10 A2 1445 1441 0.00      
11 A2 1049 1045 0.00      
12 A2 463 461 0.00      
13 A2 80 80 0.00      
14 B1 2991 2982 35.44      
15 B1 1465 1461 18.11      
16 B1 898 895 2.51      
17 B1 157 157 0.08      
18 B2 3060 3050 33.89      
19 B2 2938 2929 2.15      
20 B2 1426 1421 10.38      
21 B2 1339 1335 1.65      
22 B2 1136 1133 18.10      
23 B2 850 848 27.26      
24 B2 599 597 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 17698.0 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 17644.9 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 BLYP/cc-pVTZ
ABC
0.53673 0.21855 0.16503

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 -0.788
N2 0.000 -0.624 -0.788
C3 0.000 1.380 0.507
C4 0.000 -1.380 0.507
H5 0.000 2.444 0.261
H6 0.000 -2.444 0.261
H7 -0.891 1.145 1.107
H8 0.891 1.145 1.107
H9 0.891 -1.145 1.107
H10 -0.891 -1.145 1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24731.49962.38572.10113.24212.15762.15762.74052.7405
N21.24732.38571.49963.24212.10112.74052.74052.15762.1576
C31.49962.38572.76051.09203.83231.09941.09942.74372.7437
C42.38571.49962.76053.83231.09202.74372.74371.09941.0994
H52.10113.24211.09203.83234.88841.78831.78833.79323.7932
H63.24212.10113.83231.09204.88843.79323.79321.78831.7883
H72.15762.74051.09942.74371.78833.79321.78102.90052.2892
H82.15762.74051.09942.74371.78833.79321.78102.28922.9005
H92.74052.15762.74371.09943.79321.78832.90052.28921.7810
H102.74052.15762.74371.09943.79321.78832.28922.90051.7810

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 120.302 N1 C3 H5 107.287
N1 C3 H7 111.297 N1 C3 H8 111.297
N2 N1 C3 120.302 N2 C4 H6 107.287
N2 C4 H9 111.297 N2 C4 H10 111.297
H5 C3 H7 109.374 H5 C3 H8 109.374
H6 C4 H9 109.374 H6 C4 H10 109.374
H7 C3 H8 108.186 H9 C4 H10 108.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.099      
2 N -0.099      
3 C -0.181      
4 C -0.181      
5 H 0.105      
6 H 0.105      
7 H 0.088      
8 H 0.088      
9 H 0.088      
10 H 0.088      


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 2.992 2.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.933 0.000 0.000
y 0.000 -24.028 0.000
z 0.000 0.000 -29.219
Traceless
 xyz
x 1.691 0.000 0.000
y 0.000 3.048 0.000
z 0.000 0.000 -4.739
Polar
3z2-r2-9.477
x2-y2-0.905
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.800 0.000 0.000
y 0.000 8.278 0.000
z 0.000 0.000 5.925


<r2> (average value of r2) Å2
<r2> 81.754
(<r2>)1/2 9.042