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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-188.815758
Energy at 298.15K-188.823148
HF Energy-188.070413
Nuclear repulsion energy122.539619
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/6-31G(2df,p)
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 3214 3044 0.87      
2 A1 3092 2928 9.21      
3 A1 1705 1615 6.00      
4 A1 1514 1434 0.47      
5 A1 1448 1371 14.54      
6 A1 1127 1068 2.94      
7 A1 918 870 0.83      
8 A1 386 366 0.53      
9 A2 3170 3003 0.00      
10 A2 1522 1441 0.00      
11 A2 1113 1054 0.00      
12 A2 474 449 0.00      
13 A2 13 12 0.00      
14 B1 3170 3002 22.54      
15 B1 1549 1467 20.07      
16 B1 978 927 3.05      
17 B1 234 222 0.29      
18 B2 3212 3043 25.60      
19 B2 3089 2926 1.53      
20 B2 1500 1421 10.52      
21 B2 1428 1352 2.48      
22 B2 1210 1146 14.03      
23 B2 1008 955 6.93      
24 B2 633 600 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 18852.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17856.6 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 CCD/6-31G(2df,p)
ABC
0.54346 0.22790 0.17090

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.784
N2 0.000 -0.620 -0.784
C3 0.000 1.345 0.503
C4 0.000 -1.345 0.503
H5 0.000 2.409 0.277
H6 0.000 -2.409 0.277
H7 -0.887 1.104 1.095
H8 0.887 1.104 1.095
H9 0.887 -1.104 1.095
H10 -0.887 -1.104 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23981.47712.34882.08013.20942.13292.13292.69952.6995
N21.23982.34881.47713.20942.08012.69952.69952.13292.1329
C31.47712.34882.69011.08773.76091.09311.09312.67122.6712
C42.34881.47712.69013.76091.08772.67122.67121.09311.0931
H52.08013.20941.08773.76094.81811.77701.77703.71453.7145
H63.20942.08013.76091.08774.81813.71453.71451.77701.7770
H72.13292.69951.09312.67121.77703.71451.77442.83282.2082
H82.13292.69951.09312.67121.77703.71451.77442.20822.8328
H92.69952.13292.67121.09313.71451.77702.83282.20821.7744
H102.69952.13292.67121.09313.71451.77702.20822.83281.7744

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 119.403 N1 C3 H5 107.424
N1 C3 H7 111.294 N1 C3 H8 111.294
N2 N1 C3 119.403 N2 C4 H6 107.424
N2 C4 H9 111.294 N2 C4 H10 111.294
H5 C3 H7 109.143 H5 C3 H8 109.143
H6 C4 H9 109.143 H6 C4 H10 109.143
H7 C3 H8 108.501 H9 C4 H10 108.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability