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 ((E)-1,2-Dimethyldiazene)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-188.293494
Energy at 298.15K-188.300906
HF Energy-188.293494
Nuclear repulsion energy120.884622
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 LSDA/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 Ag 3042 2992 0.00      
2 Ag 2941 2893 0.00      
3 Ag 1660 1633 0.00      
4 Ag 1408 1385 0.00      
5 Ag 1343 1321 0.00      
6 Ag 1192 1172 0.00      
7 Ag 928 913 0.00      
8 Ag 602 592 0.00      
9 Au 3038 2988 10.25      
10 Au 1407 1384 25.84      
11 Au 1096 1078 0.09      
12 Au 291 287 6.56      
13 Au 168 166 5.17      
14 Bg 3038 2988 0.00      
15 Bg 1406 1383 0.00      
16 Bg 1005 988 0.00      
17 Bg 240 236 0.00      
18 Bu 3041 2992 26.52      
19 Bu 2939 2891 47.83      
20 Bu 1418 1395 48.12      
21 Bu 1349 1327 22.75      
22 Bu 1099 1081 2.34      
23 Bu 1064 1046 20.21      
24 Bu 348 342 17.59      

Unscaled Zero Point Vibrational Energy (zpe) 18030.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 17736.1 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 LSDA/6-311G*
ABC
1.40245 0.15165 0.14421

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.367 0.498 0.000
N2 -0.367 -0.498 0.000
C3 -0.367 1.733 0.000
C4 0.367 -1.733 0.000
H5 -1.459 1.568 0.000
H6 1.459 -1.568 0.000
H7 -0.057 2.317 0.883
H8 -0.057 2.317 -0.883
H9 0.057 -2.317 0.883
H10 0.057 -2.317 -0.883

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23691.43602.23082.11552.33652.06582.06582.96642.9664
N21.23692.23081.43602.33652.11552.96642.96642.06582.0658
C31.43602.23083.54231.10453.77151.10281.10284.16654.1665
C42.23081.43603.54233.77151.10454.16654.16651.10281.1028
H52.11552.33651.10453.77154.28251.81791.81794.26234.2623
H62.33652.11553.77151.10454.28254.26234.26231.81791.8179
H72.06582.96641.10284.16651.81794.26231.76554.63554.9603
H82.06582.96641.10284.16651.81794.26231.76554.96034.6355
H92.96642.06584.16651.10284.26231.81794.63554.96031.7655
H102.96642.06584.16651.10284.26231.81794.96034.63551.7655

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 112.941 N1 C3 H5 112.100
N1 C3 H7 108.198 N1 C3 H8 108.198
N2 N1 C3 112.941 N2 C4 H6 112.100
N2 C4 H9 108.198 N2 C4 H10 108.198
H5 C3 H7 110.889 H5 C3 H8 110.889
H6 C4 H9 110.889 H6 C4 H10 110.889
H7 C3 H8 106.342 H9 C4 H10 106.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.114      
2 N -0.114      
3 C -0.619      
4 C -0.619      
5 H 0.222      
6 H 0.222      
7 H 0.256      
8 H 0.256      
9 H 0.256      
10 H 0.256      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.249 -1.377 0.000
y -1.377 -20.208 0.000
z 0.000 0.000 -24.690
Traceless
 xyz
x -5.800 -1.377 0.000
y -1.377 6.262 0.000
z 0.000 0.000 -0.461
Polar
3z2-r2-0.923
x2-y2-8.041
xy-1.377
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.419 -0.443 0.000
y -0.443 9.103 0.000
z 0.000 0.000 4.452


<r2> (average value of r2) Å2
<r2> 92.001
(<r2>)1/2 9.592