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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.063637
Energy at 298.15K 
HF Energy-188.063637
Nuclear repulsion energy123.471431
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/6-31+G**
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 3308 2991 1.89      
2 A1 3187 2882 29.31      
3 A1 1932 1747 11.43      
4 A1 1610 1456 0.12      
5 A1 1558 1408 7.74      
6 A1 1211 1095 2.16      
7 A1 980 886 5.23      
8 A1 394 356 0.42      
9 A2 3249 2938 0.00      
10 A2 1619 1464 0.00      
11 A2 1211 1095 0.00      
12 A2 517 467 0.00      
13 A2 36i 32i 0.00      
14 B1 3253 2941 54.87      
15 B1 1641 1484 23.91      
16 B1 1067 965 8.74      
17 B1 212 191 0.85      
18 B2 3306 2989 47.40      
19 B2 3180 2876 8.64      
20 B2 1595 1442 9.95      
21 B2 1537 1390 10.21      
22 B2 1292 1168 30.16      
23 B2 1094 990 1.64      
24 B2 681 616 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 19798.3 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 17901.6 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 HF/6-31+G**
ABC
0.56470 0.22623 0.17186

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.607 -0.766
N2 0.000 -0.607 -0.766
C3 0.000 1.357 0.492
C4 0.000 -1.357 0.492
H5 0.000 2.407 0.241
H6 0.000 -2.407 0.241
H7 -0.882 1.136 1.085
H8 0.882 1.136 1.085
H9 0.882 -1.136 1.085
H10 -0.882 -1.136 1.085

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21431.46442.33222.06213.17762.11792.11792.69162.6916
N21.21432.33221.46443.17762.06212.69162.69162.11792.1179
C31.46442.33222.71331.07973.77171.08581.08582.71012.7101
C42.33221.46442.71333.77171.07972.71012.71011.08581.0858
H52.06213.17761.07973.77174.81341.76221.76223.74753.7475
H63.17762.06213.77171.07974.81343.74753.74751.76221.7622
H72.11792.69161.08582.71011.76223.74751.76472.87722.2725
H82.11792.69161.08582.71011.76223.74751.76472.27252.8772
H92.69162.11792.71011.08583.74751.76222.87722.27251.7647
H102.69162.11792.71011.08583.74751.76222.27252.87721.7647

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 120.786 N1 C3 H5 107.335
N1 C3 H7 111.432 N1 C3 H8 111.432
N2 N1 C3 120.786 N2 C4 H6 107.335
N2 C4 H9 111.432 N2 C4 H10 111.432
H5 C3 H7 108.936 H5 C3 H8 108.936
H6 C4 H9 108.936 H6 C4 H10 108.936
H7 C3 H8 108.708 H9 C4 H10 108.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.099      
2 N -0.099      
3 C -0.338      
4 C -0.338      
5 H 0.156      
6 H 0.156      
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 3.593 3.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.867 0.000 0.000
y 0.000 -23.654 0.000
z 0.000 0.000 -29.814
Traceless
 xyz
x 1.867 0.000 0.000
y 0.000 3.686 0.000
z 0.000 0.000 -5.553
Polar
3z2-r2-11.107
x2-y2-1.212
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.366 0.000 0.000
y 0.000 7.264 0.000
z 0.000 0.000 5.049


<r2> (average value of r2) Å2
<r2> 79.365
(<r2>)1/2 8.909