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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-189.017714
Energy at 298.15K-189.025128
HF Energy-188.136456
Nuclear repulsion energy120.315289
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 CCSD(T)=FULL/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 3134 3002        
2 Ag 3055 2927        
3 Ag 1638 1569        
4 Ag 1487 1424        
5 Ag 1419 1359        
6 Ag 1225 1174        
7 Ag 938 899        
8 Ag 603 577        
9 Au 3122 2991        
10 Au 1495 1432        
11 Au 1138 1090        
12 Au 289 277        
13 Au 163 156        
14 Bg 3124 2992        
15 Bg 1495 1432        
16 Bg 1043 1000        
17 Bg 200 191        
18 Bu 3135 3003        
19 Bu 3053 2925        
20 Bu 1497 1434        
21 Bu 1420 1360        
22 Bu 1142 1094        
23 Bu 1049 1005        
24 Bu 359 344        

Unscaled Zero Point Vibrational Energy (zpe) 18611.0 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 17829.3 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 CCSD(T)=FULL/cc-pVTZ
ABC
1.39447 0.14958 0.14217

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.374 0.495 0.000
N2 -0.374 -0.495 0.000
C3 -0.374 1.750 0.000
C4 0.374 -1.750 0.000
H5 -1.448 1.576 0.000
H6 1.448 -1.576 0.000
H7 -0.077 2.319 0.878
H8 -0.077 2.319 -0.878
H9 0.077 -2.319 0.878
H10 0.077 -2.319 -0.878

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24161.46102.24502.11892.33292.07352.07352.96272.9627
N21.24162.24501.46102.33292.11892.96272.96272.07352.0735
C31.46102.24503.57881.08783.79241.08791.08794.18654.1865
C42.24501.46103.57883.79241.08784.18654.18651.08791.0879
H52.11892.33291.08783.79244.28051.79011.79014.27354.2735
H62.33292.11893.79241.08784.28054.27354.27351.79011.7901
H72.07352.96271.08794.18651.79014.27351.75654.63974.9610
H82.07352.96271.08794.18651.79014.27351.75654.96104.6397
H92.96272.07354.18651.08794.27351.79014.63974.96101.7565
H102.96272.07354.18651.08794.27351.79014.96104.63971.7565

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 112.083 N1 C3 H5 111.628
N1 C3 H7 107.977 N1 C3 H8 107.977
N2 N1 C3 112.083 N2 C4 H6 111.628
N2 C4 H9 107.977 N2 C4 H10 107.977
H5 C3 H7 110.723 H5 C3 H8 110.723
H6 C4 H9 110.723 H6 C4 H10 110.723
H7 C3 H8 107.664 H9 C4 H10 107.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability