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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-187.405392
Energy at 298.15K-187.412633
HF Energy-186.986796
Nuclear repulsion energy116.536082
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 MP2/3-21G*
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 3180 3025 0.00      
2 Ag 3086 2935 0.00      
3 Ag 1579 1502 0.00      
4 Ag 1471 1400 0.00      
5 Ag 1245 1185 0.00      
6 Ag 1159 1103 0.00      
7 Ag 829 788 0.00      
8 Ag 570 542 0.00      
9 Au 3175 3020 27.65      
10 Au 1582 1505 12.64      
11 Au 1156 1099 0.20      
12 Au 274 261 7.54      
13 Au 146 139 2.68      
14 Bg 3175 3020 0.00      
15 Bg 1581 1504 0.00      
16 Bg 1059 1007 0.00      
17 Bg 197 188 0.00      
18 Bu 3179 3024 23.61      
19 Bu 3085 2935 21.96      
20 Bu 1578 1501 15.80      
21 Bu 1463 1392 5.02      
22 Bu 1156 1100 0.22      
23 Bu 928 882 0.89      
24 Bu 336 320 15.02      

Unscaled Zero Point Vibrational Energy (zpe) 18594.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 17688.6 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 MP2/3-21G*
ABC
1.27714 0.14112 0.13351

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.405 0.518 0.000
N2 -0.405 -0.518 0.000
C3 -0.405 1.803 0.000
C4 0.405 -1.803 0.000
H5 -1.477 1.589 0.000
H6 1.477 -1.589 0.000
H7 -0.118 2.370 0.890
H8 -0.118 2.370 -0.890
H9 0.118 -2.370 0.890
H10 0.118 -2.370 -0.890

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31441.51922.32122.16532.36392.12032.12033.03553.0355
N21.31442.32121.51922.36392.16533.03553.03552.12032.1203
C31.51922.32123.69651.09363.87921.09341.09344.29914.2991
C42.32121.51923.69653.87921.09364.29914.29911.09341.0934
H52.16532.36391.09363.87924.33881.80281.80284.35994.3599
H62.36392.16533.87921.09364.33884.35994.35991.80281.8028
H72.12033.03551.09344.29911.80284.35991.77994.74595.0687
H82.12033.03551.09344.29911.80284.35991.77995.06874.7459
H93.03552.12034.29911.09344.35991.80284.74595.06871.7799
H103.03552.12034.29911.09344.35991.80285.06874.74591.7799

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 109.791 N1 C3 H5 110.884
N1 C3 H7 107.381 N1 C3 H8 107.381
N2 N1 C3 109.791 N2 C4 H6 110.884
N2 C4 H9 107.381 N2 C4 H10 107.381
H5 C3 H7 111.040 H5 C3 H8 111.040
H6 C4 H9 111.040 H6 C4 H10 111.040
H7 C3 H8 108.968 H9 C4 H10 108.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability