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

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-34.646707
Energy at 298.15K-34.654103
HF Energy-34.646707
Nuclear repulsion energy68.493127
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3150 3042 4.77      
2 A1 3022 2918 33.03      
3 A1 1648 1591 16.28      
4 A1 1472 1421 1.03      
5 A1 1405 1357 15.94      
6 A1 1086 1048 6.03      
7 A1 857 828 0.00      
8 A1 367 355 0.36      
9 A2 3090 2984 0.00      
10 A2 1482 1431 0.00      
11 A2 1080 1043 0.00      
12 A2 458 442 0.00      
13 A2 111 108 0.00      
14 B1 3087 2981 77.17      
15 B1 1506 1454 23.33      
16 B1 935 902 0.91      
17 B1 205 198 0.03      
18 B2 3145 3038 49.06      
19 B2 3022 2919 4.05      
20 B2 1460 1410 8.86      
21 B2 1386 1338 4.19      
22 B2 1157 1118 15.17      
23 B2 936 904 14.04      
24 B2 606 586 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 18336.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 17707.8 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/CEP-31G*
ABC
0.52870 0.22107 0.16581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.795
N2 0.000 -0.631 -0.795
C3 0.000 1.366 0.509
C4 0.000 -1.366 0.509
H5 0.000 2.441 0.283
H6 0.000 -2.441 0.283
H7 -0.896 1.123 1.113
H8 0.896 1.123 1.113
H9 0.896 -1.123 1.113
H10 -0.896 -1.123 1.113

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26271.49692.38532.10633.25592.16382.16382.74182.7418
N21.26272.38531.49693.25592.10632.74182.74182.16382.1638
C31.49692.38532.73151.09873.81331.10681.10682.71262.7126
C42.38531.49692.73153.81331.09872.71262.71261.10681.1068
H52.10633.25591.09873.81334.88171.79661.79663.76683.7668
H63.25592.10633.81331.09874.88173.76683.76681.79661.7966
H72.16382.74181.10682.71261.79663.76681.79142.87242.2453
H82.16382.74181.10682.71261.79663.76681.79142.24532.8724
H92.74182.16382.71261.10683.76681.79662.87242.24531.7914
H102.74182.16382.71261.10683.76681.79662.24532.87241.7914

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 119.380 N1 C3 H5 107.490
N1 C3 H7 111.535 N1 C3 H8 111.535
N2 N1 C3 119.380 N2 C4 H6 107.490
N2 C4 H9 111.535 N2 C4 H10 111.535
H5 C3 H7 109.097 H5 C3 H8 109.097
H6 C4 H9 109.097 H6 C4 H10 109.097
H7 C3 H8 108.042 H9 C4 H10 108.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.031      
2 N -0.031      
3 C -0.530      
4 C -0.530      
5 H 0.242      
6 H 0.242      
7 H 0.159      
8 H 0.159      
9 H 0.159      
10 H 0.159      


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 3.513 3.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.175 0.000 0.000
y 0.000 -23.296 0.000
z 0.000 0.000 -28.827
Traceless
 xyz
x 1.887 0.000 0.000
y 0.000 3.204 0.000
z 0.000 0.000 -5.091
Polar
3z2-r2-10.182
x2-y2-0.878
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.909 0.000 0.000
y 0.000 7.000 0.000
z 0.000 0.000 4.869


<r2> (average value of r2) Å2
<r2> 68.466
(<r2>)1/2 8.274