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

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-188.122514
Energy at 298.15K 
HF Energy-188.122514
Nuclear repulsion energy123.792778
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 HF/aug-cc-pVTZ
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 3275 2982 1.84      
2 A1 3168 2884 26.32      
3 A1 1910 1739 6.38      
4 A1 1604 1460 0.00      
5 A1 1546 1408 7.70      
6 A1 1209 1100 1.94      
7 A1 973 886 4.67      
8 A1 390 355 0.59      
9 A2 3223 2934 0.00      
10 A2 1614 1469 0.00      
11 A2 1210 1102 0.00      
12 A2 519 473 0.00      
13 A2 31i 28i 0.00      
14 B1 3227 2938 49.03      
15 B1 1635 1489 21.32      
16 B1 1063 967 7.35      
17 B1 208 189 0.86      
18 B2 3273 2979 51.86      
19 B2 3161 2878 6.94      
20 B2 1589 1447 8.80      
21 B2 1526 1389 9.31      
22 B2 1292 1176 31.06      
23 B2 1088 990 1.49      
24 B2 681 620 1.93      

Unscaled Zero Point Vibrational Energy (zpe) 19675.5 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 17912.6 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 HF/aug-cc-pVTZ
ABC
0.56664 0.22754 0.17275

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.604 -0.765
N2 0.000 -0.604 -0.765
C3 0.000 1.353 0.491
C4 0.000 -1.353 0.491
H5 0.000 2.402 0.242
H6 0.000 -2.402 0.242
H7 -0.881 1.132 1.083
H8 0.881 1.132 1.083
H9 0.881 -1.132 1.083
H10 -0.881 -1.132 1.083

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.20771.46262.32552.06063.16972.11392.11392.68392.6839
N21.20772.32551.46263.16972.06062.68392.68392.11392.1139
C31.46262.32552.70661.07793.76351.08371.08372.70242.7024
C42.32551.46262.70663.76351.07792.70242.70241.08371.0837
H52.06063.16971.07793.76354.80381.75931.75933.73803.7380
H63.16972.06063.76351.07794.80383.73803.73801.75931.7593
H72.11392.68391.08372.70241.75933.73801.76102.86862.2644
H82.11392.68391.08372.70241.75933.73801.76102.26442.8686
H92.68392.11392.70241.08373.73801.75932.86862.26441.7610
H102.68392.11392.70241.08373.73801.75932.26442.86861.7610

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 120.825 N1 C3 H5 107.439
N1 C3 H7 111.368 N1 C3 H8 111.368
N2 N1 C3 120.825 N2 C4 H6 107.439
N2 C4 H9 111.368 N2 C4 H10 111.368
H5 C3 H7 108.960 H5 C3 H8 108.960
H6 C4 H9 108.960 H6 C4 H10 108.960
H7 C3 H8 108.687 H9 C4 H10 108.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.235      
2 N -0.235      
3 C -0.792      
4 C -0.792      
5 H 0.362      
6 H 0.362      
7 H 0.332      
8 H 0.332      
9 H 0.332      
10 H 0.332      


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 3.292 3.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.677 0.000 0.000
y 0.000 -23.516 0.000
z 0.000 0.000 -29.357
Traceless
 xyz
x 1.759 0.000 0.000
y 0.000 3.501 0.000
z 0.000 0.000 -5.260
Polar
3z2-r2-10.520
x2-y2-1.161
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.811 0.000 0.000
y 0.000 7.697 0.000
z 0.000 0.000 5.637


<r2> (average value of r2) Å2
<r2> 78.886
(<r2>)1/2 8.882