return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-189.194722
Energy at 298.15K-189.202035
HF Energy-189.194722
Nuclear repulsion energy122.294147
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 B3PW91/6-31G**
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 3173 3041 1.18      
2 A1 3031 2905 13.77      
3 A1 1689 1619 14.64      
4 A1 1479 1418 0.87      
5 A1 1404 1346 19.77      
6 A1 1095 1050 4.71      
7 A1 887 850 0.11      
8 A1 368 353 0.62      
9 A2 3110 2981 0.00      
10 A2 1487 1425 0.00      
11 A2 1087 1042 0.00      
12 A2 480 460 0.00      
13 A2 48 46 0.00      
14 B1 3103 2973 32.63      
15 B1 1512 1450 23.87      
16 B1 936 897 1.09      
17 B1 182 174 0.00      
18 B2 3172 3040 31.87      
19 B2 3032 2906 2.26      
20 B2 1466 1405 11.73      
21 B2 1385 1328 2.69      
22 B2 1175 1126 12.96      
23 B2 960 920 17.11      
24 B2 630 604 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 18445.5 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 17678.2 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 B3PW91/6-31G**
ABC
0.54764 0.22498 0.16965

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.780
N2 0.000 -0.620 -0.780
C3 0.000 1.356 0.499
C4 0.000 -1.356 0.499
H5 0.000 2.422 0.269
H6 0.000 -2.422 0.269
H7 -0.887 1.119 1.099
H8 0.887 1.119 1.099
H9 0.887 -1.119 1.099
H10 -0.887 -1.119 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24051.47512.35362.08443.21762.13722.13722.70992.7099
N21.24052.35361.47513.21762.08442.70992.70992.13722.1372
C31.47512.35362.71161.09033.78431.09741.09742.69652.6965
C42.35361.47512.71163.78431.09032.69652.69651.09741.0974
H52.08443.21761.09033.78434.84311.78171.78173.74313.7431
H63.21762.08443.78431.09034.84313.74313.74311.78171.7817
H72.13722.70991.09742.69651.78173.74311.77432.85562.2374
H82.13722.70991.09742.69651.78173.74311.77432.23742.8556
H92.70992.13722.69651.09743.74311.78172.85562.23741.7743
H102.70992.13722.69651.09743.74311.78172.23742.85561.7743

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 119.910 N1 C3 H5 107.746
N1 C3 H7 111.522 N1 C3 H8 111.522
N2 N1 C3 119.910 N2 C4 H6 107.746
N2 C4 H9 111.522 N2 C4 H10 111.522
H5 C3 H7 109.060 H5 C3 H8 109.060
H6 C4 H9 109.060 H6 C4 H10 109.060
H7 C3 H8 107.886 H9 C4 H10 107.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.169      
2 N -0.169      
3 C -0.289      
4 C -0.289      
5 H 0.161      
6 H 0.161      
7 H 0.148      
8 H 0.148      
9 H 0.148      
10 H 0.148      


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 3.251 3.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.284 0.000 0.000
y 0.000 -23.129 0.000
z 0.000 0.000 -28.500
Traceless
 xyz
x 1.531 0.000 0.000
y 0.000 3.263 0.000
z 0.000 0.000 -4.794
Polar
3z2-r2-9.588
x2-y2-1.155
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.005 0.000 0.000
y 0.000 7.040 0.000
z 0.000 0.000 4.776


<r2> (average value of r2) Å2
<r2> 79.612
(<r2>)1/2 8.923