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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-109.959382
Energy at 298.15K-109.962081
HF Energy-109.959382
Nuclear repulsion energy31.631007
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 mPW1PW91/3-21G*
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 3011 2859 83.40      
2 A1 1514 1437 4.43      
3 A1 1361 1293 4.80      
4 A2 1270 1206 0.00      
5 B2 2880 2734 131.79      
6 B2 1566 1487 88.93      

Unscaled Zero Point Vibrational Energy (zpe) 5800.4 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 5508.1 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 mPW1PW91/3-21G*
ABC
9.62661 1.25843 1.11294

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 -0.121
N2 0.000 -0.630 -0.121
H3 0.000 1.064 0.844
H4 0.000 -1.064 0.844

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26001.05811.9494
N21.26001.94941.0581
H31.05811.94942.1276
H41.94941.05812.1276

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 114.205 N2 N1 H3 114.205
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.267      
2 N -0.267      
3 H 0.267      
4 H 0.267      


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 3.311 3.311
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.748 0.000 0.000
y 0.000 -12.335 0.000
z 0.000 0.000 -11.538
Traceless
 xyz
x 0.189 0.000 0.000
y 0.000 -0.692 0.000
z 0.000 0.000 0.504
Polar
3z2-r21.008
x2-y20.587
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.744 0.000 0.000
y 0.000 2.900 0.000
z 0.000 0.000 1.719


<r2> (average value of r2) Å2
<r2> 16.865
(<r2>)1/2 4.107