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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: HSEh1PBE/TZVP

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/TZVP
 hartrees
Energy at 0K-189.109266
Energy at 298.15K 
HF Energy-189.109266
Nuclear repulsion energy122.983986
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/TZVP
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 3173 3046 0.49      
2 A1 3029 2908 14.27      
3 A1 1697 1629 17.89      
4 A1 1469 1411 1.00      
5 A1 1404 1348 22.31      
6 A1 1097 1053 5.85      
7 A1 893 857 0.06      
8 A1 374 359 0.69      
9 A2 3103 2979 0.00      
10 A2 1473 1414 0.00      
11 A2 1074 1031 0.00      
12 A2 488 468 0.00      
13 A2 36i 34i 0.00      
14 B1 3096 2972 30.10      
15 B1 1499 1439 30.48      
16 B1 938 901 3.44      
17 B1 188 180 0.08      
18 B2 3171 3045 26.16      
19 B2 3030 2909 1.89      
20 B2 1455 1397 17.47      
21 B2 1382 1327 2.04      
22 B2 1174 1127 11.55      
23 B2 966 927 15.35      
24 B2 635 610 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 18385.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17652.1 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 HSEh1PBE/TZVP
ABC
0.55201 0.22818 0.17185

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 -0.777
N2 0.000 -0.615 -0.777
C3 0.000 1.346 0.496
C4 0.000 -1.346 0.496
H5 0.000 2.409 0.268
H6 0.000 -2.409 0.268
H7 -0.885 1.108 1.095
H8 0.885 1.108 1.095
H9 0.885 -1.108 1.095
H10 -0.885 -1.108 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.22981.46812.33802.07633.19952.12872.12872.69362.6936
N21.22982.33801.46813.19952.07632.69362.69362.12872.1287
C31.46812.33802.69211.08723.76211.09531.09532.67642.6764
C42.33801.46812.69213.76211.08722.67642.67641.09531.0953
H52.07633.19951.08723.76214.81821.77821.77823.71963.7196
H63.19952.07633.76211.08724.81823.71963.71961.77821.7782
H72.12872.69361.09532.67641.77823.71961.77072.83592.2152
H82.12872.69361.09532.67641.77823.71961.77072.21522.8359
H92.69362.12872.67641.09533.71961.77822.83592.21521.7707
H102.69362.12872.67641.09533.71961.77822.21522.83591.7707

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 107.760
N1 C3 H7 111.461 N1 C3 H8 111.461
N2 N1 C3 119.870 N2 C4 H6 107.760
N2 C4 H9 111.461 N2 C4 H10 111.461
H5 C3 H7 109.125 H5 C3 H8 109.125
H6 C4 H9 109.125 H6 C4 H10 109.125
H7 C3 H8 107.869 H9 C4 H10 107.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.052      
2 N -0.052      
3 C -0.391      
4 C -0.391      
5 H 0.163      
6 H 0.163      
7 H 0.140      
8 H 0.140      
9 H 0.140      
10 H 0.140      


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 3.415 3.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.534 0.000 0.000
y 0.000 -23.664 0.000
z 0.000 0.000 -29.433
Traceless
 xyz
x 2.015 0.000 0.000
y 0.000 3.320 0.000
z 0.000 0.000 -5.334
Polar
3z2-r2-10.668
x2-y2-0.870
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.579 0.000 0.000
y 0.000 7.601 0.000
z 0.000 0.000 5.484


<r2> (average value of r2) Å2
<r2> 79.194
(<r2>)1/2 8.899