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

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-188.733054
Energy at 298.15K-188.740497
HF Energy-188.075804
Nuclear repulsion energy119.850365
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**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3221 3020 0.00      
2 Ag 3116 2922 0.00      
3 Ag 1713 1606 0.00      
4 Ag 1538 1442 0.00      
5 Ag 1475 1383 0.00      
6 Ag 1255 1176 0.00      
7 Ag 967 907 0.00      
8 Ag 610 572 0.00      
9 Au 3209 3009 35.09      
10 Au 1540 1444 9.24      
11 Au 1168 1095 2.28      
12 Au 295 277 6.46      
13 Au 154 144 1.62      
14 Bg 3209 3009 0.00      
15 Bg 1540 1444 0.00      
16 Bg 1071 1004 0.00      
17 Bg 213 200 0.00      
18 Bu 3221 3020 34.12      
19 Bu 3115 2921 40.21      
20 Bu 1544 1448 14.84      
21 Bu 1474 1382 0.98      
22 Bu 1175 1102 1.17      
23 Bu 1069 1002 4.26      
24 Bu 361 338 12.97      

Unscaled Zero Point Vibrational Energy (zpe) 19125.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 17931.8 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**
ABC
1.37918 0.14856 0.14114

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.378 0.497 0.000
N2 -0.378 -0.497 0.000
C3 -0.378 1.756 0.000
C4 0.378 -1.756 0.000
H5 -1.454 1.585 0.000
H6 1.454 -1.585 0.000
H7 -0.081 2.324 0.881
H8 -0.081 2.324 -0.881
H9 0.081 -2.324 0.881
H10 0.081 -2.324 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24801.46862.25222.13062.34302.08022.08022.97012.9701
N21.24802.25221.46862.34302.13062.97012.97012.08022.0802
C31.46862.25223.59181.08943.80971.08971.08974.19924.1992
C42.25221.46863.59183.80971.08944.19924.19921.08971.0897
H52.13062.34301.08943.80974.30121.79121.79124.29094.2909
H62.34302.13063.80971.08944.30124.29094.29091.79121.7912
H72.08022.97011.08974.19921.79124.29091.76154.65164.9740
H82.08022.97011.08974.19921.79124.29091.76154.97404.6516
H92.97012.08024.19921.08974.29091.79124.65164.97401.7615
H102.97012.08024.19921.08974.29091.79124.97404.65161.7615

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 111.752 N1 C3 H5 111.948
N1 C3 H7 107.881 N1 C3 H8 107.881
N2 N1 C3 111.752 N2 C4 H6 111.948
N2 C4 H9 107.881 N2 C4 H10 107.881
H5 C3 H7 110.568 H5 C3 H8 110.568
H6 C4 H9 110.568 H6 C4 H10 110.568
H7 C3 H8 107.845 H9 C4 H10 107.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability