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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-189.202205
Energy at 298.15K-189.209841
HF Energy-189.202205
Nuclear repulsion energy123.045019
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 B1B95/6-311G*
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 3183 3052 1.72      
2 A1 3042 2916 17.39      
3 A1 1710 1639 15.30      
4 A1 1502 1440 0.95      
5 A1 1424 1365 24.70      
6 A1 1119 1073 5.66      
7 A1 900 863 0.19      
8 A1 413 396 0.75      
9 A2 3111 2982 0.00      
10 A2 1508 1446 0.00      
11 A2 1102 1057 0.00      
12 A2 488 468 0.00      
13 A2 107 103 0.00      
14 B1 3108 2979 42.79      
15 B1 1540 1476 29.33      
16 B1 962 922 1.65      
17 B1 274 263 0.21      
18 B2 3182 3050 36.19      
19 B2 3040 2914 2.34      
20 B2 1485 1423 16.38      
21 B2 1403 1345 2.27      
22 B2 1194 1145 15.63      
23 B2 977 937 16.18      
24 B2 640 613 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 18706.0 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 17931.5 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 B1B95/6-311G*
ABC
0.55139 0.22881 0.17210

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.778
N2 0.000 -0.616 -0.778
C3 0.000 1.344 0.497
C4 0.000 -1.344 0.497
H5 0.000 2.405 0.272
H6 0.000 -2.405 0.272
H7 -0.884 1.105 1.095
H8 0.884 1.105 1.095
H9 0.884 -1.105 1.095
H10 -0.884 -1.105 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23151.46762.33742.07463.19822.12712.12712.69172.6917
N21.23152.33741.46763.19822.07462.69172.69172.12712.1271
C31.46762.33742.68731.08533.75571.09341.09342.67062.6706
C42.33741.46762.68733.75571.08532.67062.67061.09341.0934
H52.07463.19821.08533.75574.81061.77481.77483.71173.7117
H63.19822.07463.75571.08534.81063.71173.71171.77481.7748
H72.12712.69171.09342.67061.77483.71171.76782.82932.2091
H82.12712.69171.09342.67061.77483.71171.76782.20912.8293
H92.69172.12712.67061.09343.71171.77482.82932.20911.7678
H102.69172.12712.67061.09343.71171.77482.20912.82931.7678

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 119.733 N1 C3 H5 107.771
N1 C3 H7 111.479 N1 C3 H8 111.479
N2 N1 C3 119.733 N2 C4 H6 107.771
N2 C4 H9 111.479 N2 C4 H10 111.479
H5 C3 H7 109.098 H5 C3 H8 109.098
H6 C4 H9 109.098 H6 C4 H10 109.098
H7 C3 H8 107.874 H9 C4 H10 107.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.108      
2 N -0.108      
3 C -0.616      
4 C -0.616      
5 H 0.249      
6 H 0.249      
7 H 0.238      
8 H 0.238      
9 H 0.238      
10 H 0.238      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.232 3.232
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.474 0.000 0.000
y 0.000 -23.545 0.000
z 0.000 0.000 -28.980
Traceless
 xyz
x 1.789 0.000 0.000
y 0.000 3.182 0.000
z 0.000 0.000 -4.971
Polar
3z2-r2-9.941
x2-y2-0.929
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.173 0.000 0.000
y 0.000 7.212 0.000
z 0.000 0.000 4.990


<r2> (average value of r2) Å2
<r2> 78.945
(<r2>)1/2 8.885