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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-185.837057
Energy at 298.15K-185.844221
HF Energy-185.837057
Nuclear repulsion energy118.785516
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/STO-3G
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 3463 3101 1.18      
2 A1 3254 2914 2.09      
3 A1 1586 1420 0.87      
4 A1 1526 1367 3.75      
5 A1 1432 1282 29.68      
6 A1 1095 981 7.99      
7 A1 898 804 2.78      
8 A1 372 333 0.24      
9 A2 3429 3070 0.00      
10 A2 1596 1429 0.00      
11 A2 1083 969 0.00      
12 A2 444 398 0.00      
13 A2 131 118 0.00      
14 B1 3419 3062 0.42      
15 B1 1613 1444 26.21      
16 B1 946 847 0.00      
17 B1 212 190 0.01      
18 B2 3464 3102 0.57      
19 B2 3257 2917 6.12      
20 B2 1581 1416 11.72      
21 B2 1438 1288 0.73      
22 B2 1177 1054 4.23      
23 B2 952 852 18.25      
24 B2 610 546 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 19488.1 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 17451.6 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/STO-3G
ABC
0.48699 0.22279 0.16247

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.659 0.834
N2 0.000 -0.659 0.834
C3 0.000 1.349 -0.541
C4 0.000 -1.349 -0.541
H5 0.000 2.436 -0.359
H6 0.000 -2.436 -0.359
H7 0.899 1.067 -1.118
H8 -0.899 1.067 -1.118
H9 -0.899 -1.067 -1.118
H10 0.899 -1.067 -1.118

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31751.53892.43392.14043.31672.18782.18782.75652.7565
N21.31752.43391.53893.31672.14042.75652.75652.18782.1878
C31.53892.43392.69871.10183.78971.10521.10522.64212.6421
C42.43391.53892.69873.78971.10182.64212.64211.10521.1052
H52.14043.31671.10183.78974.87191.80531.80533.69543.6954
H63.31672.14043.78971.10184.87193.69543.69541.80531.8053
H72.18782.75651.10522.64211.80533.69541.79892.79112.1341
H82.18782.75651.10522.64211.80533.69541.79892.13412.7911
H92.75652.18782.64211.10523.69541.80532.79112.13411.7989
H102.75652.18782.64211.10523.69541.80532.13412.79111.7989

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 116.665 N1 C3 H5 107.141
N1 C3 H7 110.598 N1 C3 H8 110.598
N2 N1 C3 116.665 N2 C4 H6 107.141
N2 C4 H9 110.598 N2 C4 H10 110.598
H5 C3 H7 109.773 H5 C3 H8 109.773
H6 C4 H9 109.773 H6 C4 H10 109.773
H7 C3 H8 108.942 H9 C4 H10 108.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.097      
2 N -0.097      
3 C -0.236      
4 C -0.236      
5 H 0.115      
6 H 0.115      
7 H 0.109      
8 H 0.109      
9 H 0.109      
10 H 0.109      


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 -3.144 3.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.452 0.000 0.000
y 0.000 -22.382 0.000
z 0.000 0.000 -26.291
Traceless
 xyz
x 1.884 0.000 0.000
y 0.000 1.989 0.000
z 0.000 0.000 -3.874
Polar
3z2-r2-7.747
x2-y2-0.070
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.940 0.000 0.000
y 0.000 4.318 0.000
z 0.000 0.000 2.441


<r2> (average value of r2) Å2
<r2> 80.902
(<r2>)1/2 8.995