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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-188.957229
Energy at 298.15K-188.964603
HF Energy-188.135333
Nuclear repulsion energy119.826140
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 QCISD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3129 2968        
2 Ag 3033 2877        
3 Ag 1616 1533        
4 Ag 1475 1399        
5 Ag 1409 1336        
6 Ag 1215 1152        
7 Ag 930 883        
8 Ag 597 566        
9 Au 3118 2958        
10 Au 1482 1406        
11 Au 1134 1076        
12 Au 286 272        
13 Au 158 149        
14 Bg 3119 2959        
15 Bg 1482 1406        
16 Bg 1040 986        
17 Bg 192 182        
18 Bu 3130 2970        
19 Bu 3031 2875        
20 Bu 1485 1409        
21 Bu 1410 1337        
22 Bu 1137 1078        
23 Bu 1034 980        
24 Bu 356 338        

Unscaled Zero Point Vibrational Energy (zpe) 18498.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 17547.2 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 QCISD(T)/cc-pVTZ
ABC
1.37954 0.14850 0.14109

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.377 0.496 0.000
N2 -0.377 -0.496 0.000
C3 -0.377 1.756 0.000
C4 0.377 -1.756 0.000
H5 -1.455 1.581 0.000
H6 1.455 -1.581 0.000
H7 -0.078 2.327 0.881
H8 -0.078 2.327 -0.881
H9 0.078 -2.327 0.881
H10 0.078 -2.327 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24691.46862.25262.12862.33972.08192.08192.97252.9725
N21.24692.25261.46862.33972.12862.97252.97252.08192.0819
C31.46862.25263.59271.09153.80661.09151.09154.20184.2018
C42.25261.46863.59273.80661.09154.20184.20181.09151.0915
H52.12862.33971.09153.80664.29601.79651.79654.28874.2887
H62.33972.12863.80661.09154.29604.28874.28871.79651.7965
H72.08192.97251.09154.20181.79654.28871.76254.65614.9785
H82.08192.97251.09154.20181.79654.28871.76254.97854.6561
H92.97252.08194.20181.09154.28871.79654.65614.97851.7625
H102.97252.08194.20181.09154.28871.79654.97854.65611.7625

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.845 N1 C3 H5 111.652
N1 C3 H7 107.918 N1 C3 H8 107.918
N2 N1 C3 111.845 N2 C4 H6 111.652
N2 C4 H9 107.918 N2 C4 H10 107.918
H5 C3 H7 110.760 H5 C3 H8 110.760
H6 C4 H9 110.760 H6 C4 H10 110.760
H7 C3 H8 107.679 H9 C4 H10 107.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability