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

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

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/6-31+G**
 hartrees
Energy at 0K-188.252085
Energy at 298.15K-188.259449
HF Energy-188.252085
Nuclear repulsion energy123.097986
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/6-31+G**
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 3105 3059 0.01      
2 A1 2932 2888 12.08      
3 A1 1637 1612 19.09      
4 A1 1401 1380 1.46      
5 A1 1327 1307 37.59      
6 A1 1040 1024 5.97      
7 A1 912 899 0.05      
8 A1 379 374 1.19      
9 A2 3018 2972 0.00      
10 A2 1399 1378 0.00      
11 A2 1031 1016 0.00      
12 A2 479 472 0.00      
13 A2 89 88 0.00      
14 B1 2999 2954 16.69      
15 B1 1427 1406 42.18      
16 B1 875 862 1.68      
17 B1 191 188 0.02      
18 B2 3106 3059 11.83      
19 B2 2941 2897 1.13      
20 B2 1382 1361 23.31      
21 B2 1307 1287 0.20      
22 B2 1118 1102 3.57      
23 B2 974 959 21.91      
24 B2 623 613 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 17845.5 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 17577.8 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 LSDA/6-31+G**
ABC
0.55144 0.23144 0.17377

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 -0.778
N2 0.000 -0.623 -0.778
C3 0.000 1.330 0.492
C4 0.000 -1.330 0.492
H5 0.000 2.410 0.290
H6 0.000 -2.410 0.290
H7 -0.891 1.072 1.100
H8 0.891 1.072 1.100
H9 0.891 -1.072 1.100
H10 -0.891 -1.072 1.100

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24501.45342.32892.08173.21452.12642.12642.68172.6817
N21.24502.32891.45343.21452.08172.68172.68172.12642.1264
C31.45342.32892.65981.09843.74491.10881.10882.63322.6332
C42.32891.45342.65983.74491.09842.63322.63321.10881.1088
H52.08173.21451.09843.74494.81911.79941.79943.68423.6842
H63.21452.08173.74491.09844.81913.68423.68421.79941.7994
H72.12642.68171.10882.63321.79943.68421.78132.78792.1446
H82.12642.68171.10882.63321.79943.68421.78132.14462.7879
H92.68172.12642.63321.10883.68421.79942.78792.14461.7813
H102.68172.12642.63321.10883.68421.79942.14462.78791.7813

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 119.125 N1 C3 H5 108.523
N1 C3 H7 111.469 N1 C3 H8 111.469
N2 N1 C3 119.125 N2 C4 H6 108.523
N2 C4 H9 111.469 N2 C4 H10 111.469
H5 C3 H7 109.224 H5 C3 H8 109.224
H6 C4 H9 109.224 H6 C4 H10 109.224
H7 C3 H8 106.890 H9 C4 H10 106.890
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.048      
2 N -0.048      
3 C -0.537      
4 C -0.537      
5 H 0.208      
6 H 0.208      
7 H 0.188      
8 H 0.188      
9 H 0.188      
10 H 0.188      


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 3.598 3.598
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.060 0.000 0.000
y 0.000 -24.029 0.000
z 0.000 0.000 -29.910
Traceless
 xyz
x 1.909 0.000 0.000
y 0.000 3.456 0.000
z 0.000 0.000 -5.365
Polar
3z2-r2-10.731
x2-y2-1.031
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.890 0.000 0.000
y 0.000 8.188 0.000
z 0.000 0.000 6.212


<r2> (average value of r2) Å2
<r2> 78.861
(<r2>)1/2 8.880