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: HF/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 HF/6-31G*
 hartrees
Energy at 0K-188.049461
Energy at 298.15K-188.056957
HF Energy-188.049460
Nuclear repulsion energy123.495126
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 HF/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 3327 2989 3.44      
2 A1 3211 2885 22.88      
3 A1 1941 1744 10.35      
4 A1 1630 1465 0.54      
5 A1 1576 1416 6.95      
6 A1 1222 1098 2.19      
7 A1 984 884 5.32      
8 A1 396 356 0.36      
9 A2 3270 2938 0.00      
10 A2 1640 1474 0.00      
11 A2 1223 1098 0.00      
12 A2 518 465 0.00      
13 A2 6 5 0.00      
14 B1 3274 2942 57.30      
15 B1 1663 1494 18.52      
16 B1 1076 967 6.18      
17 B1 217 195 0.68      
18 B2 3325 2987 56.17      
19 B2 3204 2879 6.68      
20 B2 1617 1453 6.56      
21 B2 1555 1397 11.22      
22 B2 1304 1172 34.74      
23 B2 1096 984 2.60      
24 B2 684 614 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 19978.9 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 17951.0 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 HF/6-31G*
ABC
0.56368 0.22673 0.17203

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.607 -0.767
N2 0.000 -0.607 -0.767
C3 0.000 1.355 0.492
C4 0.000 -1.355 0.492
H5 0.000 2.406 0.245
H6 0.000 -2.406 0.245
H7 -0.881 1.134 1.086
H8 0.881 1.134 1.086
H9 0.881 -1.134 1.086
H10 -0.881 -1.134 1.086

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21451.46452.33142.06343.17822.11852.11852.69112.6911
N21.21452.33141.46453.17822.06342.69112.69112.11852.1185
C31.46452.33142.70941.07983.76851.08541.08542.70592.7059
C42.33141.46452.70943.76851.07982.70592.70591.08541.0854
H52.06343.17821.07983.76854.81131.76131.76133.74343.7434
H63.17822.06343.76851.07984.81133.74343.74341.76131.7613
H72.11852.69111.08542.70591.76133.74341.76262.87222.2677
H82.11852.69111.08542.70591.76133.74341.76262.26772.8722
H92.69112.11852.70591.08543.74341.76132.87222.26771.7626
H102.69112.11852.70591.08543.74341.76132.26772.87221.7626

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 120.688 N1 C3 H5 107.426
N1 C3 H7 111.504 N1 C3 H8 111.504
N2 N1 C3 120.688 N2 C4 H6 107.426
N2 C4 H9 111.504 N2 C4 H10 111.504
H5 C3 H7 108.877 H5 C3 H8 108.877
H6 C4 H9 108.877 H6 C4 H10 108.877
H7 C3 H8 108.585 H9 C4 H10 108.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.197      
2 N -0.197      
3 C -0.367      
4 C -0.367      
5 H 0.203      
6 H 0.203      
7 H 0.181      
8 H 0.181      
9 H 0.181      
10 H 0.181      


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 3.399 3.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.660 0.000 0.000
y 0.000 -23.411 0.000
z 0.000 0.000 -29.180
Traceless
 xyz
x 1.636 0.000 0.000
y 0.000 3.509 0.000
z 0.000 0.000 -5.145
Polar
3z2-r2-10.290
x2-y2-1.248
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.807 0.000 0.000
y 0.000 6.628 0.000
z 0.000 0.000 4.302


<r2> (average value of r2) Å2
<r2> 79.075
(<r2>)1/2 8.892