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

using model chemistry: B1B95/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 B1B95/STO-3G
 hartrees
Energy at 0K-186.802953
Energy at 298.15K-186.810529
HF Energy-186.802953
Nuclear repulsion energy118.790782
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/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 3524 3112 0.37      
2 A1 3322 2933 0.57      
3 A1 1664 1469 0.06      
4 A1 1619 1430 0.28      
5 A1 1523 1345 15.29      
6 A1 1158 1022 6.94      
7 A1 925 817 1.37      
8 A1 439 387 0.08      
9 A2 3497 3088 0.00      
10 A2 1663 1468 0.00      
11 A2 1129 997 0.00      
12 A2 457 403 0.00      
13 A2 188 166 0.00      
14 B1 3494 3085 0.14      
15 B1 1695 1497 17.13      
16 B1 1015 896 0.55      
17 B1 345 304 0.15      
18 B2 3524 3112 0.00      
19 B2 3321 2932 2.82      
20 B2 1642 1450 5.99      
21 B2 1509 1332 6.67      
22 B2 1225 1082 10.90      
23 B2 997 881 11.29      
24 B2 634 560 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 20253.7 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 17884.0 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/STO-3G
ABC
0.49265 0.21959 0.16132

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.652 0.828
N2 0.000 -0.652 0.828
C3 0.000 1.364 -0.537
C4 0.000 -1.364 -0.537
H5 0.000 2.444 -0.336
H6 0.000 -2.444 -0.336
H7 0.897 1.101 -1.119
H8 -0.897 1.101 -1.119
H9 -0.897 -1.101 -1.119
H10 0.897 -1.101 -1.119

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.30471.54032.43572.13643.30782.19062.19062.76992.7699
N21.30472.43571.54033.30782.13642.76992.76992.19062.1906
C31.54032.43572.72881.09823.81361.10091.10092.68742.6874
C42.43571.54032.72883.81361.09822.68742.68741.10091.1009
H52.13643.30781.09823.81364.88771.79471.79473.73983.7398
H63.30782.13643.81361.09824.88773.73983.73981.79471.7947
H72.19062.76991.10092.68741.79473.73981.79372.84052.2025
H82.19062.76991.10092.68741.79473.73981.79372.20252.8405
H92.76992.19062.68741.10093.73981.79472.84052.20251.7937
H102.76992.19062.68741.10093.73981.79472.20252.84051.7937

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 117.534 N1 C3 H5 106.944
N1 C3 H7 110.979 N1 C3 H8 110.979
N2 N1 C3 117.534 N2 C4 H6 106.944
N2 C4 H9 110.979 N2 C4 H10 110.979
H5 C3 H7 109.394 H5 C3 H8 109.394
H6 C4 H9 109.394 H6 C4 H10 109.394
H7 C3 H8 109.111 H9 C4 H10 109.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.098      
2 N -0.098      
3 C -0.185      
4 C -0.185      
5 H 0.099      
6 H 0.099      
7 H 0.092      
8 H 0.092      
9 H 0.092      
10 H 0.092      


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 -3.050 3.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.681 0.000 0.000
y 0.000 -22.701 0.000
z 0.000 0.000 -26.589
Traceless
 xyz
x 1.965 0.000 0.000
y 0.000 1.934 0.000
z 0.000 0.000 -3.898
Polar
3z2-r2-7.797
x2-y20.021
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.967 0.000 0.000
y 0.000 4.355 0.000
z 0.000 0.000 2.391


<r2> (average value of r2) Å2
<r2> 81.603
(<r2>)1/2 9.033