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

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-110.049961
Energy at 298.15K-110.052653
HF Energy-110.049961
Nuclear repulsion energy32.075467
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/6-31+G**
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 3069 3023 57.69      
2 A1 1666 1641 8.28      
3 A1 1289 1270 4.85      
4 A2 1227 1208 0.00      
5 B2 2956 2911 114.69      
6 B2 1465 1443 39.16      

Unscaled Zero Point Vibrational Energy (zpe) 5835.8 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 5748.2 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 LSDA/6-31+G**
ABC
9.57521 1.30547 1.14884

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 -0.121
N2 0.000 -0.619 -0.121
H3 0.000 1.040 0.847
H4 0.000 -1.040 0.847

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23821.05511.9205
N21.23821.92051.0551
H31.05511.92052.0796
H41.92051.05512.0796

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 113.500 N2 N1 H3 113.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.255      
2 N -0.255      
3 H 0.255      
4 H 0.255      


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 3.245 3.245
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.363 0.000 0.000
y 0.000 -12.927 0.000
z 0.000 0.000 -12.082
Traceless
 xyz
x 0.142 0.000 0.000
y 0.000 -0.704 0.000
z 0.000 0.000 0.563
Polar
3z2-r21.125
x2-y20.564
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.547 0.000 0.000
y 0.000 3.585 0.000
z 0.000 0.000 2.546


<r2> (average value of r2) Å2
<r2> 16.947
(<r2>)1/2 4.117