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

using model chemistry: LSDA/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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-188.311645
Energy at 298.15K-188.319142
HF Energy-188.311645
Nuclear repulsion energy123.839798
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/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 3082 3049 0.00      
2 A1 2919 2887 7.62      
3 A1 1626 1608 13.16      
4 A1 1391 1376 1.15      
5 A1 1311 1297 35.00      
6 A1 1037 1025 6.08      
7 A1 912 902 0.00      
8 A1 382 378 1.47      
9 A2 2998 2965 0.00      
10 A2 1390 1375 0.00      
11 A2 1035 1024 0.00      
12 A2 486 481 0.00      
13 A2 137 135 0.00      
14 B1 2978 2946 13.37      
15 B1 1413 1398 32.19      
16 B1 867 858 1.11      
17 B1 208 206 0.02      
18 B2 3083 3049 12.91      
19 B2 2929 2897 0.51      
20 B2 1375 1360 21.64      
21 B2 1295 1281 0.26      
22 B2 1122 1110 7.64      
23 B2 971 961 22.87      
24 B2 629 622 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 17787.3 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 17593.4 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/cc-pVTZ
ABC
0.55474 0.23555 0.17629

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.618 -0.776
N2 0.000 -0.618 -0.776
C3 0.000 1.318 0.490
C4 0.000 -1.318 0.490
H5 0.000 2.395 0.297
H6 0.000 -2.395 0.297
H7 -0.886 1.053 1.095
H8 0.886 1.053 1.095
H9 0.886 -1.053 1.095
H10 -0.886 -1.053 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23651.44652.31322.07593.19892.11552.11552.66052.6605
N21.23652.31321.44653.19892.07592.66052.66052.11552.1155
C31.44652.31322.63531.09473.71791.10511.10512.60172.6017
C42.31321.44652.63533.71791.09472.60172.60171.10511.1051
H52.07593.19891.09473.71794.79041.79571.79573.64823.6482
H63.19892.07593.71791.09474.79043.64823.64821.79571.7957
H72.11552.66051.10512.60171.79573.64821.77192.75162.1051
H82.11552.66051.10512.60171.79573.64821.77192.10512.7516
H92.66052.11552.60171.10513.64821.79572.75162.10511.7719
H102.66052.11552.60171.10513.64821.79572.10512.75161.7719

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 118.914 N1 C3 H5 108.760
N1 C3 H7 111.302 N1 C3 H8 111.302
N2 N1 C3 118.914 N2 C4 H6 108.760
N2 C4 H9 111.302 N2 C4 H10 111.302
H5 C3 H7 109.428 H5 C3 H8 109.428
H6 C4 H9 109.428 H6 C4 H10 109.428
H7 C3 H8 106.584 H9 C4 H10 106.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.086      
2 N -0.086      
3 C -0.260      
4 C -0.260      
5 H 0.127      
6 H 0.127      
7 H 0.110      
8 H 0.110      
9 H 0.110      
10 H 0.110      


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 3.247 3.247
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.805 0.000 0.000
y 0.000 -23.725 0.000
z 0.000 0.000 -29.120
Traceless
 xyz
x 1.617 0.000 0.000
y 0.000 3.238 0.000
z 0.000 0.000 -4.855
Polar
3z2-r2-9.710
x2-y2-1.080
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.809 0.000 0.000
y 0.000 7.975 0.000
z 0.000 0.000 5.843


<r2> (average value of r2) Å2
<r2> 77.686
(<r2>)1/2 8.814