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

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-110.089434
Energy at 298.15K-110.092131
HF Energy-110.089434
Nuclear repulsion energy32.259808
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 LSDA/cc-pVTZ
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 3066 3033 47.16      
2 A1 1658 1640 7.34      
3 A1 1304 1289 7.60      
4 A2 1240 1227 0.00      
5 B2 2951 2919 125.25      
6 B2 1498 1482 69.87      

Unscaled Zero Point Vibrational Energy (zpe) 5858.4 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 5794.6 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 LSDA/cc-pVTZ
ABC
9.60435 1.32346 1.16317

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 -0.121
N2 0.000 -0.615 -0.121
H3 0.000 1.031 0.845
H4 0.000 -1.031 0.845

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23011.05191.9087
N21.23011.90871.0519
H31.05191.90872.0622
H41.90871.05192.0622

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 113.296 N2 N1 H3 113.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.127      
2 N -0.127      
3 H 0.127      
4 H 0.127      


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 2.815 2.815
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.071 0.000 0.000
y 0.000 -12.521 0.000
z 0.000 0.000 -11.726
Traceless
 xyz
x 0.052 0.000 0.000
y 0.000 -0.622 0.000
z 0.000 0.000 0.569
Polar
3z2-r21.139
x2-y20.450
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.480 0.000 0.000
y 0.000 3.456 0.000
z 0.000 0.000 2.526


<r2> (average value of r2) Å2
<r2> 16.617
(<r2>)1/2 4.076