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

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-188.812226
Energy at 298.15K-188.819649
HF Energy-188.129965
Nuclear repulsion energy120.149488
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 CCD/TZVP
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 3171 3006 0.00      
2 Ag 3073 2914 0.00      
3 Ag 1707 1618 0.00      
4 Ag 1510 1431 0.00      
5 Ag 1462 1386 0.00      
6 Ag 1249 1184 0.00      
7 Ag 964 913 0.00      
8 Ag 614 582 0.00      
9 Au 3161 2996 32.29      
10 Au 1506 1428 13.56      
11 Au 1167 1106 3.61      
12 Au 297 282 5.80      
13 Au 138 131 1.31      
14 Bg 3161 2997 0.00      
15 Bg 1506 1427 0.00      
16 Bg 1070 1014 0.00      
17 Bg 203 192 0.00      
18 Bu 3171 3006 33.59      
19 Bu 3073 2913 44.09      
20 Bu 1514 1435 21.60      
21 Bu 1463 1387 0.57      
22 Bu 1172 1111 1.86      
23 Bu 1063 1008 4.65      
24 Bu 365 346 12.81      

Unscaled Zero Point Vibrational Energy (zpe) 18888.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 17906.2 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 CCD/TZVP
ABC
1.39878 0.14878 0.14155

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.372 0.493 0.000
N2 -0.372 -0.493 0.000
C3 -0.372 1.756 0.000
C4 0.372 -1.756 0.000
H5 -1.451 1.590 0.000
H6 1.451 -1.590 0.000
H7 -0.070 2.323 0.881
H8 -0.070 2.323 -0.881
H9 0.070 -2.323 0.881
H10 0.070 -2.323 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23511.46592.24832.12802.34592.07922.07922.96612.9661
N21.23512.24831.46592.34592.12802.96612.96612.07922.0792
C31.46592.24833.58911.09113.81041.09091.09094.19634.1963
C42.24831.46593.58913.81041.09114.19634.19631.09091.0909
H52.12802.34591.09113.81044.30551.79421.79424.29044.2904
H62.34592.12803.81041.09114.30554.29044.29041.79421.7942
H72.07922.96611.09094.19631.79424.29041.76254.64864.9715
H82.07922.96611.09094.19631.79424.29041.76254.97154.6486
H92.96612.07924.19631.09094.29041.79424.64864.97151.7625
H102.96612.07924.19631.09094.29041.79424.97154.64861.7625

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 112.412 N1 C3 H5 111.820
N1 C3 H7 107.921 N1 C3 H8 107.921
N2 N1 C3 112.412 N2 C4 H6 111.820
N2 C4 H9 107.921 N2 C4 H10 107.921
H5 C3 H7 110.631 H5 C3 H8 110.631
H6 C4 H9 110.631 H6 C4 H10 110.631
H7 C3 H8 107.765 H9 C4 H10 107.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability