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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-110.629089
Energy at 298.15K-110.631796
HF Energy-110.629089
Nuclear repulsion energy32.372493
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 mPW1PW91/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3223 3083 44.61      
2 A1 1710 1636 8.91      
3 A1 1360 1301 1.70      
4 A2 1297 1240 0.00      
5 B2 3121 2986 97.46      
6 B2 1563 1495 59.95      

Unscaled Zero Point Vibrational Energy (zpe) 6137.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5871.3 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 mPW1PW91/6-311G**
ABC
9.78211 1.32772 1.16904

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 -0.120
N2 0.000 -0.615 -0.120
H3 0.000 1.018 0.838
H4 0.000 -1.018 0.838

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23091.03851.8932
N21.23091.89321.0385
H31.03851.89322.0358
H41.89321.03852.0358

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 112.800 N2 N1 H3 112.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.170      
2 N -0.170      
3 H 0.170      
4 H 0.170      


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 2.991 2.991
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.851 0.000 0.000
y 0.000 -12.406 0.000
z 0.000 0.000 -11.497
Traceless
 xyz
x 0.101 0.000 0.000
y 0.000 -0.732 0.000
z 0.000 0.000 0.632
Polar
3z2-r21.264
x2-y20.555
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.177 0.000 0.000
y 0.000 3.121 0.000
z 0.000 0.000 2.107


<r2> (average value of r2) Å2
<r2> 16.423
(<r2>)1/2 4.052