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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-188.764846
Energy at 298.15K-188.772199
HF Energy-188.079822
Nuclear repulsion energy118.952361
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-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 3145 2998        
2 Ag 3038 2896        
3 Ag 1621 1545        
4 Ag 1460 1392        
5 Ag 1398 1333        
6 Ag 1210 1153        
7 Ag 929 886        
8 Ag 595 567        
9 Au 3135 2988        
10 Au 1468 1400        
11 Au 1123 1070        
12 Au 283 270        
13 Au 145 138        
14 Bg 3135 2988        
15 Bg 1468 1399        
16 Bg 1027 979        
17 Bg 206 196        
18 Bu 3145 2997        
19 Bu 3037 2894        
20 Bu 1467 1398        
21 Bu 1398 1332        
22 Bu 1124 1071        
23 Bu 1033 984        
24 Bu 353 337        

Unscaled Zero Point Vibrational Energy (zpe) 18471.8 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 17605.5 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-pVDZ
ABC
1.34122 0.14722 0.13972

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.383 0.499 0.000
N2 -0.383 -0.499 0.000
C3 -0.383 1.762 0.000
C4 0.383 -1.762 0.000
H5 -1.474 1.580 0.000
H6 1.474 -1.580 0.000
H7 -0.083 2.342 0.893
H8 -0.083 2.342 -0.893
H9 0.083 -2.342 0.893
H10 0.083 -2.342 -0.893

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25831.47712.26092.14892.34802.09972.09972.99262.9926
N21.25832.26091.47712.34802.14892.99262.99262.09972.0997
C31.47712.26093.60611.10603.82341.10591.10594.22514.2251
C42.26091.47713.60613.82341.10604.22514.22511.10591.1059
H52.14892.34801.10603.82344.32191.82001.82004.31274.3127
H62.34802.14893.82341.10604.32194.31274.31271.82001.8200
H72.09972.99261.10594.22511.82004.31271.78544.68605.0145
H82.09972.99261.10594.22511.82004.31271.78545.01454.6860
H92.99262.09974.22511.10594.31271.82004.68605.01451.7854
H102.99262.09974.22511.10594.31271.82005.01454.68601.7854

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 111.241 N1 C3 H5 111.787
N1 C3 H7 107.891 N1 C3 H8 107.891
N2 N1 C3 111.241 N2 C4 H6 111.787
N2 C4 H9 107.891 N2 C4 H10 107.891
H5 C3 H7 110.734 H5 C3 H8 110.734
H6 C4 H9 110.734 H6 C4 H10 110.734
H7 C3 H8 107.644 H9 C4 H10 107.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability