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: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-186.676495
Energy at 298.15K-186.683756
HF Energy-186.676495
Nuclear repulsion energy118.761854
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 PBE1PBE/STO-3G
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 3536 3119 0.39      
2 A1 3332 2939 0.56      
3 A1 1653 1458 0.30      
4 A1 1624 1433 0.51      
5 A1 1521 1342 16.26      
6 A1 1145 1010 6.42      
7 A1 933 823 1.23      
8 A1 375 331 0.12      
9 A2 3508 3095 0.00      
10 A2 1660 1465 0.00      
11 A2 1130 997 0.00      
12 A2 454 400 0.00      
13 A2 113 100 0.00      
14 B1 3504 3091 0.11      
15 B1 1677 1479 17.37      
16 B1 1002 884 0.70      
17 B1 228 201 0.05      
18 B2 3536 3119 0.00      
19 B2 3332 2939 2.61      
20 B2 1642 1449 7.26      
21 B2 1512 1333 5.11      
22 B2 1223 1079 10.97      
23 B2 1009 890 11.18      
24 B2 633 558 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 20140.1 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 17765.6 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 PBE1PBE/STO-3G
ABC
0.49410 0.21890 0.16111

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.652 0.827
N2 0.000 -0.652 0.827
C3 0.000 1.367 -0.536
C4 0.000 -1.367 -0.536
H5 0.000 2.446 -0.332
H6 0.000 -2.446 -0.332
H7 0.897 1.106 -1.119
H8 -0.897 1.106 -1.119
H9 -0.897 -1.106 -1.119
H10 0.897 -1.106 -1.119

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.30491.53902.43642.13553.30832.19052.19052.77212.7721
N21.30492.43641.53903.30832.13552.77212.77212.19052.1905
C31.53902.43642.73401.09873.81891.10141.10142.69452.6945
C42.43641.53902.73403.81891.09872.69452.69451.10141.1014
H52.13553.30831.09873.81894.89291.79521.79523.74763.7476
H63.30832.13553.81891.09874.89293.74763.74761.79521.7952
H72.19052.77211.10142.69451.79523.74761.79452.84832.2119
H82.19052.77211.10142.69451.79523.74761.79452.21192.8483
H92.77212.19052.69451.10143.74761.79522.84832.21191.7945
H102.77212.19052.69451.10143.74761.79522.21192.84831.7945

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 117.663 N1 C3 H5 106.922
N1 C3 H7 111.025 N1 C3 H8 111.025
N2 N1 C3 117.663 N2 C4 H6 106.922
N2 C4 H9 111.025 N2 C4 H10 111.025
H5 C3 H7 109.360 H5 C3 H8 109.360
H6 C4 H9 109.360 H6 C4 H10 109.360
H7 C3 H8 109.105 H9 C4 H10 109.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.096      
2 N -0.096      
3 C -0.192      
4 C -0.192      
5 H 0.101      
6 H 0.101      
7 H 0.094      
8 H 0.094      
9 H 0.094      
10 H 0.094      


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 -3.054 3.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.655 0.000 0.000
y 0.000 -22.668 0.000
z 0.000 0.000 -26.565
Traceless
 xyz
x 1.962 0.000 0.000
y 0.000 1.942 0.000
z 0.000 0.000 -3.904
Polar
3z2-r2-7.808
x2-y20.013
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.951 0.000 0.000
y 0.000 4.316 0.000
z 0.000 0.000 2.369


<r2> (average value of r2) Å2
<r2> 81.686
(<r2>)1/2 9.038