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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: PBEPBEultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-110.508662
Energy at 298.15K-110.511358
HF Energy-110.508662
Nuclear repulsion energy31.858394
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 PBEPBEultrafine/6-31G**
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 3032 2991 74.05      
2 A1 1615 1593 9.15      
3 A1 1313 1295 8.95      
4 A2 1240 1223 0.00      
5 B2 2906 2866 174.50      
6 B2 1512 1492 46.42      

Unscaled Zero Point Vibrational Energy (zpe) 5809.3 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 5729.7 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 PBEPBEultrafine/6-31G**
ABC
9.46624 1.28646 1.13255

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.122
N2 0.000 -0.625 -0.122
H3 0.000 1.038 0.852
H4 0.000 -1.038 0.852

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24951.05731.9267
N21.24951.92671.0573
H31.05731.92672.0763
H41.92671.05732.0763

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.014 N2 N1 H3 113.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.224      
2 N -0.224      
3 H 0.224      
4 H 0.224      


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 2.816 2.816
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.889 0.000 0.000
y 0.000 -12.349 0.000
z 0.000 0.000 -11.628
Traceless
 xyz
x 0.099 0.000 0.000
y 0.000 -0.590 0.000
z 0.000 0.000 0.491
Polar
3z2-r20.983
x2-y20.459
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.045 0.000 0.000
y 0.000 3.161 0.000
z 0.000 0.000 2.186


<r2> (average value of r2) Å2
<r2> 16.744
(<r2>)1/2 4.092