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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-188.773639
Energy at 298.15K-188.780997
HF Energy-188.080210
Nuclear repulsion energy119.065462
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-pVDZ
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 3153 3037        
2 Ag 3045 2933        
3 Ag 1628 1568        
4 Ag 1463 1409        
5 Ag 1401 1350        
6 Ag 1213 1168        
7 Ag 932 898        
8 Ag 597 575        
9 Au 3142 3026        
10 Au 1471 1417        
11 Au 1125 1083        
12 Au 285 274        
13 Au 145 139        
14 Bg 3142 3026        
15 Bg 1470 1416        
16 Bg 1030 992        
17 Bg 206 199        
18 Bu 3152 3036        
19 Bu 3044 2932        
20 Bu 1469 1415        
21 Bu 1401 1349        
22 Bu 1126 1085        
23 Bu 1037 999        
24 Bu 354 341        

Unscaled Zero Point Vibrational Energy (zpe) 18514.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 17833.1 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 CCSD(T)=FULL/cc-pVDZ
ABC
1.34473 0.14746 0.13996

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.382 0.499 0.000
N2 -0.382 -0.499 0.000
C3 -0.382 1.760 0.000
C4 0.382 -1.760 0.000
H5 -1.472 1.579 0.000
H6 1.472 -1.579 0.000
H7 -0.082 2.340 0.892
H8 -0.082 2.340 -0.892
H9 0.082 -2.340 0.892
H10 0.082 -2.340 -0.892

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25721.47542.25922.14672.34682.09762.09762.99042.9904
N21.25722.25921.47542.34682.14672.99042.99042.09762.0976
C31.47542.25923.60291.10493.82041.10481.10484.22164.2216
C42.25921.47543.60293.82041.10494.22164.22161.10481.1048
H52.14672.34681.10493.82044.31871.81801.81804.30964.3096
H62.34682.14673.82041.10494.31874.30964.30961.81801.8180
H72.09762.99041.10484.22161.81804.30961.78334.68235.0104
H82.09762.99041.10484.22161.81804.30961.78335.01044.6823
H92.99042.09764.22161.10484.30961.81804.68235.01041.7833
H102.99042.09764.22161.10484.30961.81805.01044.68231.7833

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 111.289 N1 C3 H5 111.807
N1 C3 H7 107.912 N1 C3 H8 107.912
N2 N1 C3 111.289 N2 C4 H6 111.807
N2 C4 H9 107.912 N2 C4 H10 107.912
H5 C3 H7 110.718 H5 C3 H8 110.718
H6 C4 H9 110.718 H6 C4 H10 110.718
H7 C3 H8 107.616 H9 C4 H10 107.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability