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: HSEh1PBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-189.095013
Energy at 298.15K-189.102390
HF Energy-189.095013
Nuclear repulsion energy122.831714
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/6-311G**
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 3169 3043 1.10      
2 A1 3024 2905 14.53      
3 A1 1706 1638 15.92      
4 A1 1469 1411 0.52      
5 A1 1398 1343 25.75      
6 A1 1096 1053 4.99      
7 A1 896 861 0.16      
8 A1 374 359 0.80      
9 A2 3099 2977 0.00      
10 A2 1477 1419 0.00      
11 A2 1085 1042 0.00      
12 A2 486 467 0.00      
13 A2 55 53 0.00      
14 B1 3092 2969 34.47      
15 B1 1501 1442 28.35      
16 B1 935 898 1.99      
17 B1 192 184 0.07      
18 B2 3168 3042 27.63      
19 B2 3026 2906 2.23      
20 B2 1456 1398 18.39      
21 B2 1379 1324 1.63      
22 B2 1174 1128 14.30      
23 B2 973 935 17.72      
24 B2 635 610 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 18432.4 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 17702.5 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/6-311G**
ABC
0.55104 0.22753 0.17141

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.777
N2 0.000 -0.616 -0.777
C3 0.000 1.348 0.497
C4 0.000 -1.348 0.497
H5 0.000 2.412 0.268
H6 0.000 -2.412 0.268
H7 -0.887 1.108 1.096
H8 0.887 1.108 1.096
H9 0.887 -1.108 1.096
H10 -0.887 -1.108 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23231.46952.34132.07773.20332.13002.13002.69602.6960
N21.23232.34131.46953.20332.07772.69602.69602.13002.1300
C31.46952.34132.69611.08823.76681.09641.09642.67922.6792
C42.34131.46952.69613.76681.08822.67922.67921.09641.0964
H52.07773.20331.08823.76684.82361.78061.78063.72333.7233
H63.20332.07773.76681.08824.82363.72333.72331.78061.7806
H72.13002.69601.09642.67921.78063.72331.77322.83862.2166
H82.13002.69601.09642.67921.78063.72331.77322.21662.8386
H92.69602.13002.67921.09643.72331.78062.83862.21661.7732
H102.69602.13002.67921.09643.72331.78062.21662.83861.7732

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 119.870 N1 C3 H5 107.716
N1 C3 H7 111.391 N1 C3 H8 111.391
N2 N1 C3 119.870 N2 C4 H6 107.716
N2 C4 H9 111.391 N2 C4 H10 111.391
H5 C3 H7 109.192 H5 C3 H8 109.192
H6 C4 H9 109.192 H6 C4 H10 109.192
H7 C3 H8 107.927 H9 C4 H10 107.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.143      
2 N -0.143      
3 C -0.283      
4 C -0.283      
5 H 0.150      
6 H 0.150      
7 H 0.138      
8 H 0.138      
9 H 0.138      
10 H 0.138      


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 3.253 3.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.485 0.000 0.000
y 0.000 -23.535 0.000
z 0.000 0.000 -28.999
Traceless
 xyz
x 1.782 0.000 0.000
y 0.000 3.207 0.000
z 0.000 0.000 -4.989
Polar
3z2-r2-9.977
x2-y2-0.950
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.258 0.000 0.000
y 0.000 7.375 0.000
z 0.000 0.000 5.105


<r2> (average value of r2) Å2
<r2> 79.217
(<r2>)1/2 8.900