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 N2H2 ((Z)-Diazene)

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-109.968763
Energy at 298.15K-109.971443
HF Energy-109.968763
Nuclear repulsion energy31.040536
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 2738 2720 145.82      
2 A1 1400 1390 0.82      
3 A1 1247 1239 12.17      
4 A2 1202 1194 0.00      
5 B2 2554 2537 243.34      
6 B2 1509 1499 64.14      

Unscaled Zero Point Vibrational Energy (zpe) 5324.8 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 5290.2 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
9.15603 1.21583 1.07331

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 -0.124
N2 0.000 -0.641 -0.124
H3 0.000 1.080 0.866
H4 0.000 -1.080 0.866

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.28241.08251.9854
N21.28241.98541.0825
H31.08251.98542.1602
H41.98541.08252.1602

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 113.920 N2 N1 H3 113.920
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 -0.227      
2 N -0.227      
3 H 0.227      
4 H 0.227      


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 2.985 2.985
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.740 0.000 0.000
y 0.000 -12.447 0.000
z 0.000 0.000 -11.669
Traceless
 xyz
x 0.318 0.000 0.000
y 0.000 -0.743 0.000
z 0.000 0.000 0.425
Polar
3z2-r20.849
x2-y20.708
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.751 0.000 0.000
y 0.000 3.081 0.000
z 0.000 0.000 1.899


<r2> (average value of r2) Å2
<r2> 17.267
(<r2>)1/2 4.155