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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-188.130031
Energy at 298.15K-188.137327
HF Energy-188.130031
Nuclear repulsion energy120.301730
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 B3PW91/3-21G*
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 3054 1.39      
2 A1 3043 2919 6.89      
3 A1 1536 1473 0.12      
4 A1 1485 1425 0.00      
5 A1 1399 1342 42.63      
6 A1 1082 1038 11.72      
7 A1 789 757 1.62      
8 A1 361 346 0.79      
9 A2 3116 2990 0.00      
10 A2 1538 1476 0.00      
11 A2 1085 1041 0.00      
12 A2 456 437 0.00      
13 A2 98 95 0.00      
14 B1 3111 2985 28.10      
15 B1 1562 1499 36.16      
16 B1 939 901 0.00      
17 B1 182 175 0.00      
18 B2 3181 3052 23.23      
19 B2 3042 2919 0.53      
20 B2 1514 1453 20.04      
21 B2 1401 1344 0.88      
22 B2 1160 1113 7.64      
23 B2 825 791 24.46      
24 B2 600 576 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 18343.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17598.9 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 B3PW91/3-21G*
ABC
0.51757 0.22027 0.16417

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.632 0.805
N2 0.000 -0.632 0.805
C3 0.000 1.371 -0.521
C4 0.000 -1.371 -0.521
H5 0.000 2.435 -0.287
H6 0.000 -2.435 -0.287
H7 0.892 1.120 -1.109
H8 -0.892 1.120 -1.109
H9 -0.892 -1.120 -1.109
H10 0.892 -1.120 -1.109

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26461.51802.40252.10793.25622.16732.16732.74402.7440
N21.26462.40251.51803.25622.10792.74402.74402.16732.1673
C31.51802.40252.74211.08983.81361.09741.09742.71042.7104
C42.40251.51802.74213.81361.08982.71042.71041.09741.0974
H52.10793.25621.08983.81364.87081.78951.78953.75663.7566
H63.25622.10793.81361.08984.87083.75663.75661.78951.7895
H72.16732.74401.09742.71041.78953.75661.78402.86342.2398
H82.16732.74401.09742.71041.78953.75661.78402.23982.8634
H92.74402.16732.71041.09743.75661.78952.86342.23981.7840
H102.74402.16732.71041.09743.75661.78952.23982.86341.7840

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 119.119 N1 C3 H5 106.705
N1 C3 H7 110.896 N1 C3 H8 110.896
N2 N1 C3 119.119 N2 C4 H6 106.705
N2 C4 H9 110.896 N2 C4 H10 110.896
H5 C3 H7 109.795 H5 C3 H8 109.795
H6 C4 H9 109.795 H6 C4 H10 109.795
H7 C3 H8 108.737 H9 C4 H10 108.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.179      
2 N -0.179      
3 C -0.537      
4 C -0.537      
5 H 0.253      
6 H 0.253      
7 H 0.232      
8 H 0.232      
9 H 0.232      
10 H 0.232      


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 -3.599 3.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.421 0.000 0.000
y 0.000 -23.219 0.000
z 0.000 0.000 -28.822
Traceless
 xyz
x 1.600 0.000 0.000
y 0.000 3.402 0.000
z 0.000 0.000 -5.002
Polar
3z2-r2-10.004
x2-y2-1.201
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.565 0.000 0.000
y 0.000 6.708 0.000
z 0.000 0.000 4.254


<r2> (average value of r2) Å2
<r2> 81.551
(<r2>)1/2 9.031