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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: B3PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-110.627324
Energy at 298.15K-110.630036
HF Energy-110.627324
Nuclear repulsion energy32.373802
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 B3PW91/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3244 3124 0.00      
2 Ag 1677 1615 0.00      
3 Ag 1609 1549 0.00      
4 Au 1360 1309 96.12      
5 Bu 3272 3151 32.62      
6 Bu 1357 1307 77.53      

Unscaled Zero Point Vibrational Energy (zpe) 6259.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6028.3 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 B3PW91/6-311G**
ABC
10.05850 1.32698 1.17232

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 0.000
N2 0.000 -0.619 0.000
H3 0.993 0.911 0.000
H4 -0.993 -0.911 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23751.03451.8232
N21.23751.82321.0345
H31.03451.82322.6939
H41.82321.03452.6939

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 106.385 N2 N1 H3 106.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.197      
2 N -0.197      
3 H 0.197      
4 H 0.197      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.183 3.436 0.000
y 3.436 -12.952 0.000
z 0.000 0.000 -11.885
Traceless
 xyz
x 2.235 3.436 0.000
y 3.436 -1.917 0.000
z 0.000 0.000 -0.318
Polar
3z2-r2-0.636
x2-y22.769
xy3.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.185 0.627 0.000
y 0.627 2.816 0.000
z 0.000 0.000 1.165


<r2> (average value of r2) Å2
<r2> 16.280
(<r2>)1/2 4.035