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

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-186.824995
Energy at 298.15K-186.832176
HF Energy-186.824995
Nuclear repulsion energy118.192229
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 B3PW91/STO-3G
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 3505 3102 0.26      
2 A1 3303 2923 0.46      
3 A1 1639 1451 0.44      
4 A1 1590 1407 0.95      
5 A1 1502 1329 14.79      
6 A1 1131 1001 6.42      
7 A1 909 804 1.59      
8 A1 364 322 0.13      
9 A2 3478 3078 0.00      
10 A2 1650 1460 0.00      
11 A2 1116 988 0.00      
12 A2 446 395 0.00      
13 A2 105 93 0.00      
14 B1 3475 3075 0.32      
15 B1 1666 1475 16.45      
16 B1 989 876 0.63      
17 B1 215 191 0.05      
18 B2 3505 3102 0.08      
19 B2 3302 2922 2.54      
20 B2 1632 1444 6.76      
21 B2 1498 1325 5.47      
22 B2 1209 1070 10.74      
23 B2 982 869 12.78      
24 B2 622 550 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 19916.0 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 17625.6 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 B3PW91/STO-3G
ABC
0.48971 0.21633 0.15929

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.655 0.831
N2 0.000 -0.655 0.831
C3 0.000 1.376 -0.540
C4 0.000 -1.376 -0.540
H5 0.000 2.457 -0.330
H6 0.000 -2.457 -0.330
H7 0.899 1.116 -1.123
H8 -0.899 1.116 -1.123
H9 -0.899 -1.116 -1.123
H10 0.899 -1.116 -1.123

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31081.54812.45032.14293.32152.19992.19992.78682.7868
N21.31082.45031.54813.32152.14292.78682.78682.19992.1999
C31.54812.45032.75211.10063.83841.10331.10332.71342.7134
C42.45031.54812.75213.83841.10062.71342.71341.10331.1033
H52.14293.32151.10063.83844.91321.79831.79833.76893.7689
H63.32152.14293.83841.10064.91323.76893.76891.79831.7983
H72.19992.78681.10332.71341.79833.76891.79882.86732.2329
H82.19992.78681.10332.71341.79833.76891.79882.23292.8673
H92.78682.19992.71341.10333.76891.79832.86732.23291.7988
H102.78682.19992.71341.10333.76891.79832.23292.86731.7988

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 117.745 N1 C3 H5 106.787
N1 C3 H7 111.027 N1 C3 H8 111.027
N2 N1 C3 117.745 N2 C4 H6 106.787
N2 C4 H9 111.027 N2 C4 H10 111.027
H5 C3 H7 109.367 H5 C3 H8 109.367
H6 C4 H9 109.367 H6 C4 H10 109.367
H7 C3 H8 109.216 H9 C4 H10 109.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.096      
2 N -0.096      
3 C -0.189      
4 C -0.189      
5 H 0.099      
6 H 0.099      
7 H 0.093      
8 H 0.093      
9 H 0.093      
10 H 0.093      


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 -3.028 3.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.671 0.000 0.000
y 0.000 -22.640 0.000
z 0.000 0.000 -26.532
Traceless
 xyz
x 1.915 0.000 0.000
y 0.000 1.961 0.000
z 0.000 0.000 -3.876
Polar
3z2-r2-7.752
x2-y2-0.030
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.970 0.000 0.000
y 0.000 4.400 0.000
z 0.000 0.000 2.419


<r2> (average value of r2) Å2
<r2> 82.402
(<r2>)1/2 9.078