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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-189.218973
Energy at 298.15K 
HF Energy-189.218973
Nuclear repulsion energy119.632185
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 B3LYP/SDD
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 3186 3063 2.19      
2 A1 3023 2906 24.99      
3 A1 1576 1515 9.79      
4 A1 1484 1427 0.92      
5 A1 1419 1364 40.43      
6 A1 1093 1051 12.25      
7 A1 823 791 0.72      
8 A1 333 320 1.05      
9 A2 3109 2989 0.00      
10 A2 1500 1442 0.00      
11 A2 1084 1042 0.00      
12 A2 465 447 0.00      
13 A2 97i 93i 0.00      
14 B1 3105 2985 64.37      
15 B1 1522 1463 41.63      
16 B1 946 909 1.11      
17 B1 135 130 0.07      
18 B2 3184 3061 39.62      
19 B2 3023 2906 2.97      
20 B2 1475 1418 22.37      
21 B2 1405 1350 1.20      
22 B2 1157 1112 6.47      
23 B2 872 838 18.96      
24 B2 611 588 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 18215.8 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 17510.9 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 B3LYP/SDD
ABC
0.53138 0.21139 0.16045

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.636 -0.792
N2 0.000 -0.636 -0.792
C3 0.000 1.405 0.511
C4 0.000 -1.405 0.511
H5 0.000 2.465 0.252
H6 0.000 -2.465 0.252
H7 -0.891 1.177 1.114
H8 0.891 1.177 1.114
H9 0.891 -1.177 1.114
H10 -0.891 -1.177 1.114

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.27281.51212.42132.10563.27232.17192.17192.77722.7772
N21.27282.42131.51213.27232.10562.77722.77722.17192.1719
C31.51212.42132.80981.09103.87851.10021.10022.79712.7971
C42.42131.51212.80983.87851.09102.79712.79711.10021.1002
H52.10563.27231.09103.87854.92991.78771.78773.84703.8470
H63.27232.10563.87851.09104.92993.84703.84701.78771.7877
H72.17192.77721.10022.79711.78773.84701.78292.95272.3537
H82.17192.77721.10022.79711.78773.84701.78292.35372.9527
H92.77722.17192.79711.10023.84701.78772.95272.35371.7829
H102.77722.17192.79711.10023.84701.78772.35372.95271.7829

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 120.547 N1 C3 H5 106.855
N1 C3 H7 111.512 N1 C3 H8 111.512
N2 N1 C3 120.547 N2 C4 H6 106.855
N2 C4 H9 111.512 N2 C4 H10 111.512
H5 C3 H7 109.339 H5 C3 H8 109.339
H6 C4 H9 109.339 H6 C4 H10 109.339
H7 C3 H8 108.248 H9 C4 H10 108.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.053      
2 N -0.053      
3 C -0.619      
4 C -0.619      
5 H 0.246      
6 H 0.246      
7 H 0.213      
8 H 0.213      
9 H 0.213      
10 H 0.213      


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 3.942 3.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.353 0.000 0.000
y 0.000 -23.254 0.000
z 0.000 0.000 -29.719
Traceless
 xyz
x 2.133 0.000 0.000
y 0.000 3.782 0.000
z 0.000 0.000 -5.915
Polar
3z2-r2-11.830
x2-y2-1.099
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.845 0.000 0.000
y 0.000 7.071 0.000
z 0.000 0.000 4.812


<r2> (average value of r2) Å2
<r2> 83.316
(<r2>)1/2 9.128