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: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-186.776719
Energy at 298.15K-186.783669
HF Energy-186.776719
Nuclear repulsion energy115.869125
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 BLYP/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 3376 3124 0.00      
2 A1 3179 2941 0.13      
3 A1 1590 1471 0.66      
4 A1 1473 1363 6.47      
5 A1 1370 1268 5.38      
6 A1 1071 991 6.03      
7 A1 817 756 3.48      
8 A1 340 314 0.22      
9 A2 3350 3100 0.00      
10 A2 1602 1483 0.00      
11 A2 1055 976 0.00      
12 A2 417 386 0.00      
13 A2 104 96 0.00      
14 B1 3346 3096 2.69      
15 B1 1618 1497 12.68      
16 B1 936 866 0.33      
17 B1 196 181 0.03      
18 B2 3376 3123 1.54      
19 B2 3178 2940 2.34      
20 B2 1586 1467 4.82      
21 B2 1431 1324 6.81      
22 B2 1152 1066 9.56      
23 B2 880 814 19.20      
24 B2 574 531 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19008.8 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 17587.0 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 BLYP/STO-3G
ABC
0.46718 0.20797 0.15257

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.669 0.852
N2 0.000 -0.669 0.852
C3 0.000 1.406 -0.557
C4 0.000 -1.406 -0.557
H5 0.000 2.494 -0.341
H6 0.000 -2.494 -0.341
H7 0.909 1.140 -1.140
H8 -0.909 1.140 -1.140
H9 -0.909 -1.140 -1.140
H10 0.909 -1.140 -1.140

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.33851.58912.50762.17963.38032.23922.23922.83992.8399
N21.33852.50761.58913.38032.17962.83992.83992.23922.2392
C31.58912.50762.81121.10943.90531.11211.11212.76472.7647
C42.50761.58912.81123.90531.10942.76472.76471.11211.1121
H52.17963.38031.10943.90534.98751.81621.81623.82963.8296
H63.38032.17963.90531.10944.98753.82963.82961.81621.8162
H72.23922.83991.11212.76471.81623.82961.81712.91482.2791
H82.23922.83991.11212.76471.81623.82961.81712.27912.9148
H92.83992.23922.76471.11213.82961.81622.91482.27911.8171
H102.83992.23922.76471.11213.82961.81622.27912.91481.8171

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 117.604 N1 C3 H5 106.383
N1 C3 H7 110.743 N1 C3 H8 110.743
N2 N1 C3 117.604 N2 C4 H6 106.383
N2 C4 H9 110.743 N2 C4 H10 110.743
H5 C3 H7 109.681 H5 C3 H8 109.681
H6 C4 H9 109.681 H6 C4 H10 109.681
H7 C3 H8 109.559 H9 C4 H10 109.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.089      
2 N -0.089      
3 C -0.173      
4 C -0.173      
5 H 0.091      
6 H 0.091      
7 H 0.085      
8 H 0.085      
9 H 0.085      
10 H 0.085      


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 -2.858 2.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.768 0.000 0.000
y 0.000 -22.640 0.000
z 0.000 0.000 -26.371
Traceless
 xyz
x 1.738 0.000 0.000
y 0.000 1.929 0.000
z 0.000 0.000 -3.667
Polar
3z2-r2-7.334
x2-y2-0.128
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.036 0.000 0.000
y 0.000 4.730 0.000
z 0.000 0.000 2.633


<r2> (average value of r2) Å2
<r2> 85.162
(<r2>)1/2 9.228