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All results from a given calculation for CH3NNCH3 ((Z)-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 C2V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-188.793650
Energy at 298.15K 
HF Energy-188.108859
Nuclear repulsion energy122.542986
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 A1 3200 3034 1.46      
2 A1 3072 2912 17.02      
3 A1 1688 1601 9.53      
4 A1 1508 1430 0.68      
5 A1 1459 1383 10.38      
6 A1 1131 1072 3.49      
7 A1 908 861 0.52      
8 A1 387 367 0.37      
9 A2 3144 2981 0.00      
10 A2 1501 1422 0.00      
11 A2 1076 1020 0.00      
12 A2 463 439 0.00      
13 A2 157i 149i 0.00      
14 B1 3144 2981 37.65      
15 B1 1530 1450 21.29      
16 B1 980 929 9.09      
17 B1 220 208 0.56      
18 B2 3198 3032 33.20      
19 B2 3067 2908 2.54      
20 B2 1495 1418 10.89      
21 B2 1433 1358 3.32      
22 B2 1209 1146 12.87      
23 B2 1000 948 4.98      
24 B2 625 593 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 18639.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 17670.5 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 CCD/TZVP
ABC
0.54296 0.22788 0.17084

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.784
N2 0.000 -0.619 -0.784
C3 0.000 1.346 0.504
C4 0.000 -1.346 0.504
H5 0.000 2.408 0.276
H6 0.000 -2.408 0.276
H7 -0.887 1.105 1.094
H8 0.887 1.105 1.094
H9 0.887 -1.105 1.094
H10 -0.887 -1.105 1.094

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23821.47872.34922.07923.20712.13322.13322.69942.6994
N21.23822.34921.47873.20712.07922.69942.69942.13322.1332
C31.47872.34922.69141.08613.76031.09261.09262.67242.6724
C42.34921.47872.69143.76031.08612.67242.67241.09261.0926
H52.07923.20711.08613.76034.81541.77571.77573.71413.7141
H63.20712.07923.76031.08614.81543.71413.71411.77571.7757
H72.13322.69941.09262.67241.77573.71411.77482.83442.2099
H82.13322.69941.09262.67241.77573.71411.77482.20992.8344
H92.69942.13322.67241.09263.71411.77572.83442.20991.7748
H102.69942.13322.67241.09263.71411.77572.20992.83441.7748

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 119.432 N1 C3 H5 107.335
N1 C3 H7 111.233 N1 C3 H8 111.233
N2 N1 C3 119.432 N2 C4 H6 107.335
N2 C4 H9 111.233 N2 C4 H10 111.233
H5 C3 H7 109.186 H5 C3 H8 109.186
H6 C4 H9 109.186 H6 C4 H10 109.186
H7 C3 H8 108.626 H9 C4 H10 108.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability