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

using model chemistry: BLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-109.123562
Energy at 298.15K-109.126207
HF Energy-109.123562
Nuclear repulsion energy29.881380
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/STO-3G
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 3062 2833 105.91      
2 A1 1446 1338 0.25      
3 A1 1274 1178 0.92      
4 A2 1168 1081 0.00      
5 B2 2928 2709 60.01      
6 B2 1554 1438 25.92      

Unscaled Zero Point Vibrational Energy (zpe) 5716.0 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 5288.5 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/STO-3G
ABC
8.07556 1.13840 0.99775

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.671 -0.132
N2 0.000 -0.671 -0.132
H3 0.000 1.046 0.922
H4 0.000 -1.046 0.922

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.34161.11852.0145
N21.34162.01451.1185
H31.11852.01452.0924
H42.01451.11852.0924

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 109.610 N2 N1 H3 109.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.132      
2 N -0.132      
3 H 0.132      
4 H 0.132      


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 2.590 2.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.855 0.000 0.000
y 0.000 -12.017 0.000
z 0.000 0.000 -10.506
Traceless
 xyz
x 0.407 0.000 0.000
y 0.000 -1.337 0.000
z 0.000 0.000 0.930
Polar
3z2-r21.860
x2-y21.162
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.486 0.000 0.000
y 0.000 1.958 0.000
z 0.000 0.000 1.177


<r2> (average value of r2) Å2
<r2> 17.381
(<r2>)1/2 4.169