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

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-189.234875
Energy at 298.15K-189.242174
HF Energy-189.234875
Nuclear repulsion energy122.517151
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 B3PW91/6-311G**
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 3155 3039 1.18      
2 A1 3015 2904 14.83      
3 A1 1683 1621 16.17      
4 A1 1466 1412 0.36      
5 A1 1393 1342 25.72      
6 A1 1091 1050 5.17      
7 A1 879 846 0.06      
8 A1 363 350 0.81      
9 A2 3088 2974 0.00      
10 A2 1475 1420 0.00      
11 A2 1080 1040 0.00      
12 A2 481 464 0.00      
13 A2 42 40 0.00      
14 B1 3081 2968 35.15      
15 B1 1498 1443 27.29      
16 B1 931 896 1.88      
17 B1 177 171 0.07      
18 B2 3154 3038 28.74      
19 B2 3016 2905 2.42      
20 B2 1454 1400 17.35      
21 B2 1375 1325 1.56      
22 B2 1169 1126 14.13      
23 B2 953 918 19.27      
24 B2 629 606 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 18324.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 17647.8 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 B3PW91/6-311G**
ABC
0.54962 0.22562 0.17021

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 -0.778
N2 0.000 -0.617 -0.778
C3 0.000 1.355 0.498
C4 0.000 -1.355 0.498
H5 0.000 2.418 0.264
H6 0.000 -2.418 0.264
H7 -0.887 1.117 1.097
H8 0.887 1.117 1.097
H9 0.887 -1.117 1.097
H10 -0.887 -1.117 1.097

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23471.47412.34912.08073.20942.13402.13402.70432.7043
N21.23472.34911.47413.20942.08072.70432.70432.13402.1340
C31.47412.34912.70961.08853.78001.09641.09642.69402.6940
C42.34911.47412.70963.78001.08852.69402.69401.09641.0964
H52.08073.20941.08853.78004.83591.78091.78093.73893.7389
H63.20942.08073.78001.08854.83593.73893.73891.78091.7809
H72.13402.70431.09642.69401.78093.73891.77422.85352.2349
H82.13402.70431.09642.69401.78093.73891.77422.23492.8535
H92.70432.13402.69401.09643.73891.78092.85352.23491.7742
H102.70432.13402.69401.09643.73891.78092.23492.85351.7742

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 120.019 N1 C3 H5 107.623
N1 C3 H7 111.390 N1 C3 H8 111.390
N2 N1 C3 120.019 N2 C4 H6 107.623
N2 C4 H9 111.390 N2 C4 H10 111.390
H5 C3 H7 109.192 H5 C3 H8 109.192
H6 C4 H9 109.192 H6 C4 H10 109.192
H7 C3 H8 108.019 H9 C4 H10 108.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.147      
2 N -0.147      
3 C -0.274      
4 C -0.274      
5 H 0.148      
6 H 0.148      
7 H 0.136      
8 H 0.136      
9 H 0.136      
10 H 0.136      


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 3.261 3.261
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.418 0.000 0.000
y 0.000 -23.454 0.000
z 0.000 0.000 -28.937
Traceless
 xyz
x 1.778 0.000 0.000
y 0.000 3.224 0.000
z 0.000 0.000 -5.002
Polar
3z2-r2-10.003
x2-y2-0.964
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.257 0.000 0.000
y 0.000 7.410 0.000
z 0.000 0.000 5.129


<r2> (average value of r2) Å2
<r2> 79.599
(<r2>)1/2 8.922