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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-187.988935
Energy at 298.15K-187.996313
HF Energy-187.988935
Nuclear repulsion energy120.707474
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 HSEh1PBE/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 3197 3080 1.12      
2 A1 3052 2940 6.27      
3 A1 1544 1488 0.26      
4 A1 1502 1447 0.19      
5 A1 1412 1360 43.10      
6 A1 1089 1049 11.66      
7 A1 806 777 1.31      
8 A1 371 357 0.76      
9 A2 3127 3012 0.00      
10 A2 1542 1485 0.00      
11 A2 1093 1053 0.00      
12 A2 462 445 0.00      
13 A2 108 104 0.00      
14 B1 3121 3006 25.72      
15 B1 1566 1509 37.87      
16 B1 947 912 0.00      
17 B1 192 185 0.00      
18 B2 3196 3078 21.10      
19 B2 3052 2940 0.41      
20 B2 1518 1462 21.38      
21 B2 1408 1356 0.80      
22 B2 1168 1125 7.52      
23 B2 842 811 22.55      
24 B2 610 588 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 18462.4 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 17784.8 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 HSEh1PBE/3-21G
ABC
0.52072 0.22225 0.16556

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 1.364 -0.519
C4 0.000 -1.364 -0.519
H5 0.000 2.429 -0.289
H6 0.000 -2.429 -0.289
H7 0.891 1.111 -1.107
H8 -0.891 1.111 -1.107
H9 -0.891 -1.111 -1.107
H10 0.891 -1.111 -1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26131.51102.39242.10333.24812.16142.16142.73412.7341
N21.26132.39241.51103.24812.10332.73412.73412.16142.1614
C31.51102.39242.72781.08923.79941.09721.09722.69572.6957
C42.39241.51102.72783.79941.08922.69572.69571.09721.0972
H52.10333.24811.08923.79944.85711.78831.78833.74093.7409
H63.24812.10333.79941.08924.85713.74093.74091.78831.7883
H72.16142.73411.09722.69571.78833.74091.78172.84862.2227
H82.16142.73411.09722.69571.78833.74091.78172.22272.8486
H92.73412.16142.69571.09723.74091.78832.84862.22271.7817
H102.73412.16142.69571.09723.74091.78832.22272.84861.7817

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 119.031 N1 C3 H5 106.863
N1 C3 H7 110.940 N1 C3 H8 110.940
N2 N1 C3 119.031 N2 C4 H6 106.863
N2 C4 H9 110.940 N2 C4 H10 110.940
H5 C3 H7 109.758 H5 C3 H8 109.758
H6 C4 H9 109.758 H6 C4 H10 109.758
H7 C3 H8 108.568 H9 C4 H10 108.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.182      
2 N -0.182      
3 C -0.542      
4 C -0.542      
5 H 0.255      
6 H 0.255      
7 H 0.234      
8 H 0.234      
9 H 0.234      
10 H 0.234      


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 -3.621 3.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.473 0.000 0.000
y 0.000 -23.282 0.000
z 0.000 0.000 -28.896
Traceless
 xyz
x 1.616 0.000 0.000
y 0.000 3.402 0.000
z 0.000 0.000 -5.019
Polar
3z2-r2-10.037
x2-y2-1.191
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.545 0.000 0.000
y 0.000 6.639 0.000
z 0.000 0.000 4.212


<r2> (average value of r2) Å2
<r2> 81.073
(<r2>)1/2 9.004