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

using model chemistry: LSDA/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-188.162690
Energy at 298.15K-188.169886
HF Energy-188.162690
Nuclear repulsion energy121.471613
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 LSDA/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 A1 3136 3072 0.23      
2 A1 2945 2885 9.04      
3 A1 1563 1531 7.64      
4 A1 1439 1410 2.35      
5 A1 1369 1341 48.33      
6 A1 1065 1043 9.78      
7 A1 861 843 1.39      
8 A1 362 355 1.03      
9 A2 3033 2972 0.00      
10 A2 1446 1416 0.00      
11 A2 1061 1039 0.00      
12 A2 480 470 0.00      
13 A2 39 38 0.00      
14 B1 3018 2957 22.17      
15 B1 1473 1443 48.22      
16 B1 908 889 0.02      
17 B1 160 156 0.15      
18 B2 3135 3071 13.15      
19 B2 2951 2892 0.14      
20 B2 1423 1394 25.24      
21 B2 1354 1327 0.17      
22 B2 1140 1117 0.93      
23 B2 879 862 25.87      
24 B2 625 612 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 17931.6 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 17567.6 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 LSDA/6-31G
ABC
0.54017 0.22306 0.16796

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.786
N2 0.000 -0.631 -0.786
C3 0.000 1.359 0.500
C4 0.000 -1.359 0.500
H5 0.000 2.434 0.281
H6 0.000 -2.434 0.281
H7 -0.892 1.109 1.110
H8 0.892 1.109 1.110
H9 0.892 -1.109 1.110
H10 -0.892 -1.109 1.110

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26191.47772.36932.09493.24522.14912.14912.72352.7235
N21.26192.36931.47773.24522.09492.72352.72352.14912.1491
C31.47772.36932.71791.09693.79911.10911.10912.69402.6940
C42.36931.47772.71793.79911.09692.69402.69401.10911.1091
H52.09493.24521.09693.79914.86761.79951.79953.74613.7461
H63.24522.09493.79911.09694.86763.74613.74611.79951.7995
H72.14912.72351.10912.69401.79953.74611.78362.84602.2178
H82.14912.72351.10912.69401.79953.74611.78362.21782.8460
H92.72352.14912.69401.10913.74611.79952.84602.21781.7836
H102.72352.14912.69401.10913.74611.79952.21782.84601.7836

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 119.514 N1 C3 H5 107.995
N1 C3 H7 111.569 N1 C3 H8 111.569
N2 N1 C3 119.514 N2 C4 H6 107.995
N2 C4 H9 111.569 N2 C4 H10 111.569
H5 C3 H7 109.316 H5 C3 H8 109.316
H6 C4 H9 109.316 H6 C4 H10 109.316
H7 C3 H8 107.047 H9 C4 H10 107.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.145      
2 N -0.145      
3 C -0.452      
4 C -0.452      
5 H 0.214      
6 H 0.214      
7 H 0.192      
8 H 0.192      
9 H 0.192      
10 H 0.192      


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 3.841 3.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.622 0.000 0.000
y 0.000 -23.402 0.000
z 0.000 0.000 -29.532
Traceless
 xyz
x 1.845 0.000 0.000
y 0.000 3.675 0.000
z 0.000 0.000 -5.520
Polar
3z2-r2-11.040
x2-y2-1.220
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.948 0.000 0.000
y 0.000 7.215 0.000
z 0.000 0.000 4.848


<r2> (average value of r2) Å2
<r2> 80.563
(<r2>)1/2 8.976