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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-111.109707
Energy at 298.15K-111.115064
HF Energy-111.109707
Nuclear repulsion energy41.093936
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 HSEh1PBE/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 A 3529 3400 2.95      
2 A 3395 3271 7.81      
3 A 1748 1684 10.27      
4 A 1318 1269 2.59      
5 A 1134 1093 10.91      
6 A 628 605 156.03      
7 A 489 471 17.87      
8 B 3536 3406 0.86      
9 B 3383 3259 23.94      
10 B 1733 1669 8.40      
11 B 1298 1251 6.80      
12 B 827 797 221.43      

Unscaled Zero Point Vibrational Energy (zpe) 11509.4 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 11087.0 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 HSEh1PBE/3-21G
ABC
4.81414 0.79100 0.78824

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.724 -0.067
N2 0.000 -0.724 -0.067
H3 -0.251 1.136 0.837
H4 0.251 -1.136 0.837
H5 0.916 1.050 -0.371
H6 -0.916 -1.050 -0.371

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44731.02492.08321.01912.0197
N21.44732.08321.02492.01971.0191
H31.02492.08322.32751.68202.5854
H42.08321.02492.32752.58541.6820
H51.01912.01971.68202.58542.7876
H62.01971.01912.58541.68202.7876

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.744 N1 N2 H6 108.707
N2 N1 H3 113.744 N2 N1 H5 108.707
H3 N1 H5 110.755 H4 N2 H6 110.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.576      
2 N -0.576      
3 H 0.272      
4 H 0.272      
5 H 0.304      
6 H 0.304      


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 2.231 2.231
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.960 2.879 0.000
y 2.879 -11.914 0.000
z 0.000 0.000 -12.448
Traceless
 xyz
x 0.221 2.879 0.000
y 2.879 0.290 0.000
z 0.000 0.000 -0.511
Polar
3z2-r2-1.022
x2-y2-0.046
xy2.879
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.589 0.331 0.000
y 0.331 2.453 0.000
z 0.000 0.000 1.609


<r2> (average value of r2) Å2
<r2> 23.227
(<r2>)1/2 4.819