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

using model chemistry: M06-2X/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 M06-2X/STO-3G
 hartrees
Energy at 0K-186.859923
Energy at 298.15K-186.867344
HF Energy-186.859923
Nuclear repulsion energy119.246837
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 M06-2X/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 3558 3558 0.64      
2 A1 3363 3363 1.08      
3 A1 1699 1699 0.00      
4 A1 1655 1655 0.19      
5 A1 1546 1546 12.89      
6 A1 1162 1162 5.45      
7 A1 947 947 0.86      
8 A1 413 413 0.05      
9 A2 3534 3534 0.00      
10 A2 1670 1670 0.00      
11 A2 1143 1143 0.00      
12 A2 461 461 0.00      
13 A2 124 124 0.00      
14 B1 3533 3533 0.01      
15 B1 1693 1693 15.67      
16 B1 1027 1027 1.46      
17 B1 287 287 0.16      
18 B2 3557 3557 0.12      
19 B2 3361 3361 3.33      
20 B2 1649 1649 6.09      
21 B2 1527 1527 8.78      
22 B2 1229 1229 14.02      
23 B2 1024 1024 8.65      
24 B2 641 641 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 20399.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20399.1 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 M06-2X/STO-3G
ABC
0.49389 0.22219 0.16283

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.648 0.827
N2 0.000 -0.648 0.827
C3 0.000 1.356 -0.537
C4 0.000 -1.356 -0.537
H5 0.000 2.435 -0.339
H6 0.000 -2.435 -0.339
H7 0.896 1.091 -1.116
H8 -0.896 1.091 -1.116
H9 -0.896 -1.091 -1.116
H10 0.896 -1.091 -1.116

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.29541.53732.42422.13423.29602.18522.18522.75702.7570
N21.29542.42421.53733.29602.13422.75702.75702.18522.1852
C31.53732.42422.71231.09683.79631.09931.09932.66932.6693
C42.42421.53732.71233.79631.09682.66932.66931.09931.0993
H52.13423.29601.09683.79634.86991.79261.79263.71983.7198
H63.29602.13423.79631.09684.86993.71983.71981.79261.7926
H72.18522.75701.09932.66931.79263.71981.79212.82312.1814
H82.18522.75701.09932.66931.79263.71981.79212.18142.8231
H92.75702.18522.66931.09933.71981.79262.82312.18141.7921
H102.75702.18522.66931.09933.71981.79262.18142.82311.7921

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 117.440 N1 C3 H5 107.042
N1 C3 H7 110.858 N1 C3 H8 110.858
N2 N1 C3 117.440 N2 C4 H6 107.042
N2 C4 H9 110.858 N2 C4 H10 110.858
H5 C3 H7 109.424 H5 C3 H8 109.424
H6 C4 H9 109.424 H6 C4 H10 109.424
H7 C3 H8 109.198 H9 C4 H10 109.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.100      
2 N -0.100      
3 C -0.166      
4 C -0.166      
5 H 0.094      
6 H 0.094      
7 H 0.086      
8 H 0.086      
9 H 0.086      
10 H 0.086      


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 -3.066 3.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.735 0.000 0.000
y 0.000 -22.852 0.000
z 0.000 0.000 -26.740
Traceless
 xyz
x 2.061 0.000 0.000
y 0.000 1.886 0.000
z 0.000 0.000 -3.947
Polar
3z2-r2-7.893
x2-y20.117
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.952 0.000 0.000
y 0.000 4.354 0.000
z 0.000 0.000 2.349


<r2> (average value of r2) Å2
<r2> 81.084
(<r2>)1/2 9.005