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: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-109.942433
Energy at 298.15K-109.945131
HF Energy-109.942433
Nuclear repulsion energy31.664543
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 B1B95/3-21G*
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 2994 2859 87.60      
2 A1 1513 1445 4.72      
3 A1 1357 1296 4.69      
4 A2 1268 1211 0.00      
5 B2 2861 2732 134.83      
6 B2 1561 1490 88.46      

Unscaled Zero Point Vibrational Energy (zpe) 5777.0 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 5516.5 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 B1B95/3-21G*
ABC
9.64168 1.26135 1.11542

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.629 -0.121
N2 0.000 -0.629 -0.121
H3 0.000 1.063 0.844
H4 0.000 -1.063 0.844

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25831.05751.9478
N21.25831.94781.0575
H31.05751.94782.1265
H41.94781.05752.1265

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 114.235 N2 N1 H3 114.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.262      
2 N -0.262      
3 H 0.262      
4 H 0.262      


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 3.285 3.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.718 0.000 0.000
y 0.000 -12.323 0.000
z 0.000 0.000 -11.529
Traceless
 xyz
x 0.208 0.000 0.000
y 0.000 -0.699 0.000
z 0.000 0.000 0.492
Polar
3z2-r20.983
x2-y20.605
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.742 0.000 0.000
y 0.000 2.902 0.000
z 0.000 0.000 1.727


<r2> (average value of r2) Å2
<r2> 16.836
(<r2>)1/2 4.103