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

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-189.067029
Energy at 298.15K-189.074376
HF Energy-188.853698
Nuclear repulsion energy122.000582
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 B2PLYP=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3206 3206 1.58      
2 A1 3068 3068 14.02      
3 A1 1631 1631 10.00      
4 A1 1508 1508 0.64      
5 A1 1434 1434 15.36      
6 A1 1112 1112 4.03      
7 A1 882 882 0.22      
8 A1 374 374 0.58      
9 A2 3145 3145 0.00      
10 A2 1518 1518 0.00      
11 A2 1103 1103 0.00      
12 A2 474 474 0.00      
13 A2 44 44 0.00      
14 B1 3141 3141 34.72      
15 B1 1544 1544 19.56      
16 B1 959 959 2.42      
17 B1 199 199 0.07      
18 B2 3205 3205 33.65      
19 B2 3067 3067 2.00      
20 B2 1498 1498 9.36      
21 B2 1415 1415 3.39      
22 B2 1194 1194 15.36      
23 B2 964 964 13.28      
24 B2 626 626 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 18654.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18654.6 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 B2PLYP=FULL/6-31G**
ABC
0.54330 0.22425 0.16878

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.784
N2 0.000 -0.625 -0.784
C3 0.000 1.358 0.503
C4 0.000 -1.358 0.503
H5 0.000 2.420 0.273
H6 0.000 -2.420 0.273
H7 -0.886 1.118 1.097
H8 0.886 1.118 1.097
H9 0.886 -1.118 1.097
H10 -0.886 -1.118 1.097

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24951.48082.36352.08303.22272.13692.13692.71282.7128
N21.24952.36351.48083.22272.08302.71282.71282.13692.1369
C31.48082.36352.71551.08663.78451.09341.09342.69532.6953
C42.36351.48082.71553.78451.08662.69532.69531.09341.0934
H52.08303.22271.08663.78454.83951.77761.77763.73853.7385
H63.22272.08303.78451.08664.83953.73853.73851.77761.7776
H72.13692.71281.09342.69531.77763.73851.77142.85202.2351
H82.13692.71281.09342.69531.77763.73851.77142.23512.8520
H92.71282.13692.69531.09343.73851.77762.85202.23511.7714
H102.71282.13692.69531.09343.73851.77762.23512.85201.7714

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 119.668 N1 C3 H5 107.452
N1 C3 H7 111.327 N1 C3 H8 111.327
N2 N1 C3 119.668 N2 C4 H6 107.452
N2 C4 H9 111.327 N2 C4 H10 111.327
H5 C3 H7 109.252 H5 C3 H8 109.252
H6 C4 H9 109.252 H6 C4 H10 109.252
H7 C3 H8 108.198 H9 C4 H10 108.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability