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/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-189.055680
Energy at 298.15K-189.063077
HF Energy-189.055680
Nuclear repulsion energy122.644530
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3187 3041 0.98      
2 A1 3040 2901 13.13      
3 A1 1714 1635 14.39      
4 A1 1483 1415 1.04      
5 A1 1409 1344 19.70      
6 A1 1101 1051 4.55      
7 A1 905 863 0.23      
8 A1 379 362 0.60      
9 A2 3121 2979 0.00      
10 A2 1489 1421 0.00      
11 A2 1093 1043 0.00      
12 A2 485 462 0.00      
13 A2 65 62 0.00      
14 B1 3113 2971 30.88      
15 B1 1516 1447 24.86      
16 B1 940 897 1.17      
17 B1 196 187 0.00      
18 B2 3186 3040 30.15      
19 B2 3042 2903 1.96      
20 B2 1469 1401 12.52      
21 B2 1389 1326 2.70      
22 B2 1181 1127 13.10      
23 B2 980 935 15.58      
24 B2 636 607 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 18557.3 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 17709.3 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/6-31G**
ABC
0.54930 0.22705 0.17097

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.779
N2 0.000 -0.619 -0.779
C3 0.000 1.348 0.497
C4 0.000 -1.348 0.497
H5 0.000 2.415 0.273
H6 0.000 -2.415 0.273
H7 -0.886 1.109 1.098
H8 0.886 1.109 1.098
H9 0.886 -1.109 1.098
H10 -0.886 -1.109 1.098

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23781.47002.34502.08123.21082.13262.13262.70052.7005
N21.23782.34501.47003.21082.08122.70052.70052.13262.1326
C31.47002.34502.69691.08983.77001.09721.09722.68032.6803
C42.34501.47002.69693.77001.08982.68032.68031.09721.0972
H52.08123.21081.08983.77004.82971.78131.78133.72593.7259
H63.21082.08123.77001.08984.82973.72593.72591.78131.7813
H72.13262.70051.09722.68031.78133.72591.77292.83902.2174
H82.13262.70051.09722.68031.78133.72591.77292.21742.8390
H92.70052.13262.68031.09723.72591.78132.83902.21741.7729
H102.70052.13262.68031.09723.72591.78132.21742.83901.7729

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 119.755 N1 C3 H5 107.856
N1 C3 H7 111.512 N1 C3 H8 111.512
N2 N1 C3 119.755 N2 C4 H6 107.856
N2 C4 H9 111.512 N2 C4 H10 111.512
H5 C3 H7 109.068 H5 C3 H8 109.068
H6 C4 H9 109.068 H6 C4 H10 109.068
H7 C3 H8 107.782 H9 C4 H10 107.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.168      
2 N -0.168      
3 C -0.291      
4 C -0.291      
5 H 0.162      
6 H 0.162      
7 H 0.149      
8 H 0.149      
9 H 0.149      
10 H 0.149      


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 -24.342 0.000 0.000
y 0.000 -23.207 0.000
z 0.000 0.000 -28.566
Traceless
 xyz
x 1.544 0.000 0.000
y 0.000 3.248 0.000
z 0.000 0.000 -4.792
Polar
3z2-r2-9.584
x2-y2-1.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.993 0.000 0.000
y 0.000 6.991 0.000
z 0.000 0.000 4.745


<r2> (average value of r2) Å2
<r2> 79.184
(<r2>)1/2 8.899