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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-188.255524
Energy at 298.15K-188.262934
HF Energy-188.255524
Nuclear repulsion energy120.494343
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3064 3007 0.00      
2 Ag 2959 2903 0.00      
3 Ag 1658 1627 0.00      
4 Ag 1404 1378 0.00      
5 Ag 1338 1313 0.00      
6 Ag 1191 1169 0.00      
7 Ag 922 905 0.00      
8 Ag 595 584 0.00      
9 Au 3058 3001 8.79      
10 Au 1409 1383 19.39      
11 Au 1085 1065 0.07      
12 Au 289 284 6.92      
13 Au 177 173 5.88      
14 Bg 3058 3001 0.00      
15 Bg 1408 1382 0.00      
16 Bg 988 970 0.00      
17 Bg 247 243 0.00      
18 Bu 3063 3006 22.77      
19 Bu 2957 2902 36.32      
20 Bu 1414 1387 31.96      
21 Bu 1343 1318 10.52      
22 Bu 1093 1072 2.08      
23 Bu 1059 1039 16.89      
24 Bu 346 339 17.45      

Unscaled Zero Point Vibrational Energy (zpe) 18062.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 17724.6 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/6-31G**
ABC
1.38234 0.15117 0.14357

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.372 0.500 0.000
N2 -0.372 -0.500 0.000
C3 -0.372 1.734 0.000
C4 0.372 -1.734 0.000
H5 -1.465 1.568 0.000
H6 1.465 -1.568 0.000
H7 -0.068 2.323 0.884
H8 -0.068 2.323 -0.884
H9 0.068 -2.323 0.884
H10 0.068 -2.323 -0.884

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24631.44112.23412.12462.33852.07282.07282.97322.9732
N21.24632.23411.44112.33852.12462.97322.97322.07282.0728
C31.44112.23413.54721.10553.77821.10421.10424.17514.1751
C42.23411.44113.54723.77821.10554.17514.17511.10421.1042
H52.12462.33851.10553.77824.29091.81711.81714.27364.2736
H62.33852.12463.77821.10554.29094.27364.27361.81711.8171
H72.07282.97321.10424.17511.81714.27361.76714.64714.9718
H82.07282.97321.10424.17511.81714.27361.76714.97184.6471
H92.97322.07284.17511.10424.27361.81714.64714.97181.7671
H102.97322.07284.17511.10424.27361.81714.97184.64711.7671

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 112.260 N1 C3 H5 112.415
N1 C3 H7 108.316 N1 C3 H8 108.316
N2 N1 C3 112.260 N2 C4 H6 112.415
N2 C4 H9 108.316 N2 C4 H10 108.316
H5 C3 H7 110.637 H5 C3 H8 110.637
H6 C4 H9 110.637 H6 C4 H10 110.637
H7 C3 H8 106.291 H9 C4 H10 106.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.170      
2 N -0.170      
3 C -0.308      
4 C -0.308      
5 H 0.146      
6 H 0.146      
7 H 0.166      
8 H 0.166      
9 H 0.166      
10 H 0.166      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.444 -1.457 0.000
y -1.457 -19.680 0.000
z 0.000 0.000 -24.290
Traceless
 xyz
x -5.459 -1.457 0.000
y -1.457 6.187 0.000
z 0.000 0.000 -0.728
Polar
3z2-r2-1.457
x2-y2-7.764
xy-1.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.807 -0.317 0.000
y -0.317 8.567 0.000
z 0.000 0.000 4.169


<r2> (average value of r2) Å2
<r2> 91.977
(<r2>)1/2 9.590