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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-188.759910
Energy at 298.15K-188.767311
HF Energy-188.105241
Nuclear repulsion energy119.774731
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/6-311G*
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 3136 3003 0.00      
2 Ag 3039 2910 0.00      
3 Ag 1688 1616 0.00      
4 Ag 1506 1442 0.00      
5 Ag 1446 1385 0.00      
6 Ag 1239 1186 0.00      
7 Ag 957 916 0.00      
8 Ag 608 582 0.00      
9 Au 3125 2992 35.49      
10 Au 1503 1439 16.39      
11 Au 1156 1107 2.72      
12 Au 292 280 6.13      
13 Au 145 138 1.60      
14 Bg 3125 2992 0.00      
15 Bg 1503 1439 0.00      
16 Bg 1063 1018 0.00      
17 Bg 205 196 0.00      
18 Bu 3136 3002 34.18      
19 Bu 3038 2909 46.94      
20 Bu 1512 1448 27.79      
21 Bu 1447 1386 5.06      
22 Bu 1159 1110 2.06      
23 Bu 1057 1012 6.17      
24 Bu 360 345 13.11      

Unscaled Zero Point Vibrational Energy (zpe) 18722.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 17925.2 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/6-311G*
ABC
1.38090 0.14825 0.14096

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.375 0.495 0.000
N2 -0.375 -0.495 0.000
C3 -0.375 1.758 0.000
C4 0.375 -1.758 0.000
H5 -1.457 1.584 0.000
H6 1.457 -1.584 0.000
H7 -0.073 2.328 0.886
H8 -0.073 2.328 -0.886
H9 0.073 -2.328 0.886
H10 0.073 -2.328 -0.886

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24291.46902.25372.13082.34352.08412.08412.97432.9743
N21.24292.25371.46902.34352.13082.97432.97432.08412.0841
C31.46902.25373.59571.09543.81111.09561.09564.20494.2049
C42.25371.46903.59573.81111.09544.20494.20491.09561.0956
H52.13082.34351.09543.81114.30341.80351.80354.29234.2923
H62.34352.13083.81111.09544.30344.29234.29231.80351.8035
H72.08412.97431.09564.20491.80354.29231.77154.65794.9834
H82.08412.97431.09564.20491.80354.29231.77154.98344.6579
H92.97432.08414.20491.09564.29231.80354.65794.98341.7715
H102.97432.08414.20491.09564.29231.80354.98344.65791.7715

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 112.137 N1 C3 H5 111.551
N1 C3 H7 107.818 N1 C3 H8 107.818
N2 N1 C3 112.137 N2 C4 H6 111.551
N2 C4 H9 107.818 N2 C4 H10 107.818
H5 C3 H7 110.804 H5 C3 H8 110.804
H6 C4 H9 110.804 H6 C4 H10 110.804
H7 C3 H8 107.896 H9 C4 H10 107.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability