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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-188.148817
Energy at 298.15K-188.156164
HF Energy-188.148817
Nuclear repulsion energy120.659679
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 mPW1PW91/3-21G*
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 3201 3040 1.20      
2 A1 3060 2906 6.43      
3 A1 1547 1469 0.20      
4 A1 1503 1427 0.11      
5 A1 1416 1344 42.73      
6 A1 1091 1036 11.68      
7 A1 805 765 1.23      
8 A1 367 348 0.75      
9 A2 3134 2976 0.00      
10 A2 1547 1469 0.00      
11 A2 1096 1040 0.00      
12 A2 460 437 0.00      
13 A2 101 96 0.00      
14 B1 3129 2971 26.46      
15 B1 1571 1492 37.55      
16 B1 950 902 0.00      
17 B1 190 180 0.00      
18 B2 3200 3038 21.59      
19 B2 3059 2905 0.51      
20 B2 1522 1446 21.11      
21 B2 1412 1341 0.89      
22 B2 1170 1111 7.76      
23 B2 843 800 22.29      
24 B2 608 578 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 18490.8 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 17558.9 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 mPW1PW91/3-21G*
ABC
0.52053 0.22185 0.16531

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 0.802
N2 0.000 -0.631 0.802
C3 0.000 1.365 -0.519
C4 0.000 -1.365 -0.519
H5 0.000 2.429 -0.288
H6 0.000 -2.429 -0.288
H7 0.891 1.114 -1.107
H8 -0.891 1.114 -1.107
H9 -0.891 -1.114 -1.107
H10 0.891 -1.114 -1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26171.51232.39432.10263.24802.16142.16142.73562.7356
N21.26172.39431.51233.24802.10262.73562.73562.16142.1614
C31.51232.39432.73101.08833.80131.09601.09602.69952.6995
C42.39431.51232.73103.80131.08832.69952.69951.09601.0960
H52.10263.24801.08833.80134.85761.78661.78663.74403.7440
H63.24802.10263.80131.08834.85763.74403.74401.78661.7866
H72.16142.73561.09602.69951.78663.74401.78112.85282.2286
H82.16142.73561.09602.69951.78663.74401.78112.22862.8528
H92.73562.16142.69951.09603.74401.78662.85282.22861.7811
H102.73562.16142.69951.09603.74401.78662.22862.85281.7811

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 119.064 N1 C3 H5 106.770
N1 C3 H7 110.921 N1 C3 H8 110.921
N2 N1 C3 119.064 N2 C4 H6 106.770
N2 C4 H9 110.921 N2 C4 H10 110.921
H5 C3 H7 109.759 H5 C3 H8 109.759
H6 C4 H9 109.759 H6 C4 H10 109.759
H7 C3 H8 108.694 H9 C4 H10 108.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.184      
2 N -0.184      
3 C -0.544      
4 C -0.544      
5 H 0.257      
6 H 0.257      
7 H 0.235      
8 H 0.235      
9 H 0.235      
10 H 0.235      


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 -3.639 3.639
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.426 0.000 0.000
y 0.000 -23.209 0.000
z 0.000 0.000 -28.860
Traceless
 xyz
x 1.608 0.000 0.000
y 0.000 3.434 0.000
z 0.000 0.000 -5.042
Polar
3z2-r2-10.084
x2-y2-1.218
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.541 0.000 0.000
y 0.000 6.633 0.000
z 0.000 0.000 4.207


<r2> (average value of r2) Å2
<r2> 81.126
(<r2>)1/2 9.007