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

using model chemistry: HSEh1PBE/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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-186.691596
Energy at 298.15K-186.698860
HF Energy-186.691596
Nuclear repulsion energy118.718751
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/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 3533 3120 0.33      
2 A1 3329 2940 0.49      
3 A1 1651 1458 0.31      
4 A1 1620 1431 0.55      
5 A1 1519 1341 15.83      
6 A1 1144 1010 6.36      
7 A1 930 821 1.28      
8 A1 376 332 0.11      
9 A2 3505 3095 0.00      
10 A2 1660 1466 0.00      
11 A2 1129 997 0.00      
12 A2 454 401 0.00      
13 A2 117 103 0.00      
14 B1 3501 3092 0.18      
15 B1 1676 1480 17.13      
16 B1 1001 884 0.73      
17 B1 228 202 0.05      
18 B2 3533 3120 0.02      
19 B2 3328 2939 2.55      
20 B2 1642 1450 7.11      
21 B2 1510 1334 5.31      
22 B2 1222 1079 11.07      
23 B2 1005 887 11.24      
24 B2 632 558 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 20121.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 17769.3 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/STO-3G
ABC
0.49311 0.21896 0.16104

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.653 0.828
N2 0.000 -0.653 0.828
C3 0.000 1.367 -0.537
C4 0.000 -1.367 -0.537
H5 0.000 2.447 -0.334
H6 0.000 -2.447 -0.334
H7 0.897 1.105 -1.120
H8 -0.897 1.105 -1.120
H9 -0.897 -1.105 -1.120
H10 0.897 -1.105 -1.120

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.30551.54022.43732.13693.30982.19142.19142.77242.7724
N21.30552.43731.54023.30982.13692.77242.77242.19142.1914
C31.54022.43732.73331.09893.81861.10171.10172.69292.6929
C42.43731.54022.73333.81861.09892.69292.69291.10171.1017
H52.13693.30981.09893.81864.89311.79571.79573.74613.7461
H63.30982.13693.81861.09894.89313.74613.74611.79571.7957
H72.19142.77241.10172.69291.79573.74611.79492.84632.2091
H82.19142.77241.10172.69291.79573.74611.79492.20912.8463
H92.77242.19142.69291.10173.74611.79572.84632.20911.7949
H102.77242.19142.69291.10173.74611.79572.20912.84631.7949

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 117.613 N1 C3 H5 106.949
N1 C3 H7 111.003 N1 C3 H8 111.003
N2 N1 C3 117.613 N2 C4 H6 106.949
N2 C4 H9 111.003 N2 C4 H10 111.003
H5 C3 H7 109.372 H5 C3 H8 109.372
H6 C4 H9 109.372 H6 C4 H10 109.372
H7 C3 H8 109.100 H9 C4 H10 109.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.096      
2 N -0.096      
3 C -0.190      
4 C -0.190      
5 H 0.100      
6 H 0.100      
7 H 0.093      
8 H 0.093      
9 H 0.093      
10 H 0.093      


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 -3.047 3.047
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.665 0.000 0.000
y 0.000 -22.684 0.000
z 0.000 0.000 -26.569
Traceless
 xyz
x 1.961 0.000 0.000
y 0.000 1.933 0.000
z 0.000 0.000 -3.894
Polar
3z2-r2-7.788
x2-y20.019
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.955 0.000 0.000
y 0.000 4.332 0.000
z 0.000 0.000 2.378


<r2> (average value of r2) Å2
<r2> 81.715
(<r2>)1/2 9.040