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/3-21G

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/3-21G
 hartrees
Energy at 0K-188.126158
Energy at 298.15K-188.133226
HF Energy-188.126158
Nuclear repulsion energy118.238842
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/3-21G
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 3095 3078 2.49      
2 A1 2965 2949 8.99      
3 A1 1495 1487 0.18      
4 A1 1401 1393 2.74      
5 A1 1296 1289 30.30      
6 A1 1032 1027 11.14      
7 A1 700 696 3.76      
8 A1 334 332 1.01      
9 A2 3029 3013 0.00      
10 A2 1504 1496 0.00      
11 A2 1033 1027 0.00      
12 A2 430 428 0.00      
13 A2 104 103 0.00      
14 B1 3026 3010 36.60      
15 B1 1526 1517 24.44      
16 B1 888 883 0.00      
17 B1 152 151 0.00      
18 B2 3093 3076 31.61      
19 B2 2962 2946 0.45      
20 B2 1484 1476 13.19      
21 B2 1347 1340 1.82      
22 B2 1113 1107 9.82      
23 B2 741 737 32.18      
24 B2 547 544 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 17649.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 17551.9 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/3-21G
ABC
0.49740 0.21212 0.15776

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.641 0.822
N2 0.000 -0.641 0.822
C3 0.000 1.401 -0.536
C4 0.000 -1.401 -0.536
H5 0.000 2.469 -0.290
H6 0.000 -2.469 -0.290
H7 0.899 1.146 -1.123
H8 -0.899 1.146 -1.123
H9 -0.899 -1.146 -1.123
H10 0.899 -1.146 -1.123

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.28221.55632.45262.13983.30312.20152.20152.79032.7903
N21.28222.45261.55633.30312.13982.79032.79032.20152.2015
C31.55632.45262.80241.09613.87831.10331.10332.76442.7644
C42.45261.55632.80243.87831.09612.76442.76441.10331.1033
H52.13983.30311.09613.87834.93851.80341.80343.81763.8176
H63.30312.13983.87831.09614.93853.81763.81761.80341.8034
H72.20152.79031.10332.76441.80343.81761.79732.91312.2926
H82.20152.79031.10332.76441.80343.81761.79732.29262.9131
H92.79032.20152.76441.10333.81761.80342.91312.29261.7973
H102.79032.20152.76441.10333.81761.80342.29262.91311.7973

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 119.236 N1 C3 H5 106.259
N1 C3 H7 110.581 N1 C3 H8 110.581
N2 N1 C3 119.236 N2 C4 H6 106.259
N2 C4 H9 110.581 N2 C4 H10 110.581
H5 C3 H7 110.159 H5 C3 H8 110.159
H6 C4 H9 110.159 H6 C4 H10 110.159
H7 C3 H8 109.080 H9 C4 H10 109.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.152      
2 N -0.152      
3 C -0.457      
4 C -0.457      
5 H 0.213      
6 H 0.213      
7 H 0.198      
8 H 0.198      
9 H 0.198      
10 H 0.198      


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 -3.279 3.279
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.517 0.000 0.000
y 0.000 -23.541 0.000
z 0.000 0.000 -28.678
Traceless
 xyz
x 1.593 0.000 0.000
y 0.000 3.057 0.000
z 0.000 0.000 -4.649
Polar
3z2-r2-9.299
x2-y2-0.976
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.619 0.000 0.000
y 0.000 7.097 0.000
z 0.000 0.000 4.464


<r2> (average value of r2) Å2
<r2> 84.092
(<r2>)1/2 9.170