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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-189.137535
Energy at 298.15K-189.131382
HF Energy-189.273677
Nuclear repulsion energy122.157578
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/6-31G(2df,p)
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 3145 3035 1.15      
2 A1 3017 2912 13.02      
3 A1 1667 1609 11.34      
4 A1 1473 1421 0.25      
5 A1 1399 1350 16.67      
6 A1 1097 1059 3.78      
7 A1 865 835 0.05      
8 A1 366 353 0.77      
9 A2 3086 2978 0.00      
10 A2 1481 1429 0.00      
11 A2 1091 1052 0.00      
12 A2 480 463 0.00      
13 A2 81 79 0.00      
14 B1 3081 2973 31.06      
15 B1 1505 1453 17.34      
16 B1 940 907 1.90      
17 B1 191 184 0.05      
18 B2 3144 3034 34.81      
19 B2 3017 2911 1.77      
20 B2 1461 1410 8.49      
21 B2 1382 1334 3.84      
22 B2 1179 1138 19.09      
23 B2 941 908 18.18      
24 B2 630 608 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 18358.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17715.7 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/6-31G(2df,p)
ABC
0.54604 0.22419 0.16906

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.781
N2 0.000 -0.619 -0.781
C3 0.000 1.360 0.500
C4 0.000 -1.360 0.500
H5 0.000 2.424 0.267
H6 0.000 -2.424 0.267
H7 -0.887 1.122 1.099
H8 0.887 1.122 1.099
H9 0.887 -1.122 1.099
H10 -0.887 -1.122 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23811.48002.35732.08783.21912.13922.13922.71182.7118
N21.23812.35731.48003.21912.08782.71182.71182.13922.1392
C31.48002.35732.71921.09013.79121.09681.09682.70242.7024
C42.35731.48002.71923.79121.09012.70242.70241.09681.0968
H52.08783.21911.09013.79124.84901.78241.78243.74903.7490
H63.21912.08783.79121.09014.84903.74903.74901.78241.7824
H72.13922.71181.09682.70241.78243.74901.77502.86062.2434
H82.13922.71181.09682.70241.78243.74901.77502.24342.8606
H92.71182.13922.70241.09683.74901.78242.86062.24341.7750
H102.71182.13922.70241.09683.74901.78242.24342.86061.7750

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 119.903 N1 C3 H5 107.506
N1 C3 H7 111.397 N1 C3 H8 111.397
N2 N1 C3 119.903 N2 C4 H6 107.506
N2 C4 H9 111.397 N2 C4 H10 111.397
H5 C3 H7 109.572 H5 C3 H8 109.572
H6 C4 H9 109.572 H6 C4 H10 109.572
H7 C3 H8 107.391 H9 C4 H10 107.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.088      
2 N -0.088      
3 C -0.323      
4 C -0.323      
5 H 0.138      
6 H 0.138      
7 H 0.137      
8 H 0.137      
9 H 0.137      
10 H 0.137      


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 2.999 2.999
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 79.827
(<r2>)1/2 8.935