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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-188.377901
Energy at 298.15K-188.385231
HF Energy-187.959167
Nuclear repulsion energy117.274158
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 MP2/6-31G
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 3167 3030 0.00      
2 Ag 3062 2930 0.00      
3 Ag 1555 1488 0.00      
4 Ag 1489 1424 0.00      
5 Ag 1386 1326 0.00      
6 Ag 1202 1150 0.00      
7 Ag 891 853 0.00      
8 Ag 578 553 0.00      
9 Au 3170 3033 29.91      
10 Au 1548 1481 14.90      
11 Au 1170 1119 0.72      
12 Au 283 271 9.08      
13 Au 152 146 2.40      
14 Bg 3170 3033 0.00      
15 Bg 1548 1481 0.00      
16 Bg 1074 1028 0.00      
17 Bg 207 198 0.00      
18 Bu 3166 3030 30.06      
19 Bu 3061 2929 34.82      
20 Bu 1551 1484 20.25      
21 Bu 1476 1413 5.41      
22 Bu 1169 1119 0.44      
23 Bu 992 949 1.79      
24 Bu 337 322 15.19      

Unscaled Zero Point Vibrational Energy (zpe) 18702.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 17894.5 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 MP2/6-31G
ABC
1.33367 0.14145 0.13441

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.386 0.520 0.000
N2 -0.386 -0.520 0.000
C3 -0.386 1.801 0.000
C4 0.386 -1.801 0.000
H5 -1.469 1.618 0.000
H6 1.469 -1.618 0.000
H7 -0.088 2.367 0.890
H8 -0.088 2.367 -0.890
H9 0.088 -2.367 0.890
H10 0.088 -2.367 -0.890

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.29451.49622.32072.15592.39652.10522.10523.03583.0358
N21.29452.32071.49622.39652.15593.03583.03582.10522.1052
C31.49622.32073.68411.09833.89021.09661.09664.28884.2888
C42.32071.49623.68413.89021.09834.28884.28881.09661.0966
H52.15592.39651.09833.89024.37111.80601.80604.37064.3706
H62.39652.15593.89021.09834.37114.37064.37061.80601.8060
H72.10523.03581.09664.28881.80604.37061.78104.73805.0617
H82.10523.03581.09664.28881.80604.37061.78105.06174.7380
H93.03582.10524.28881.09664.37061.80604.73805.06171.7810
H103.03582.10524.28881.09664.37061.80605.06174.73801.7810

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 112.328 N1 C3 H5 111.476
N1 C3 H7 107.576 N1 C3 H8 107.576
N2 N1 C3 112.328 N2 C4 H6 111.476
N2 C4 H9 107.576 N2 C4 H10 107.576
H5 C3 H7 110.741 H5 C3 H8 110.741
H6 C4 H9 110.741 H6 C4 H10 110.741
H7 C3 H8 108.596 H9 C4 H10 108.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability