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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-111.749203
Energy at 298.15K-111.754670
HF Energy-111.749203
Nuclear repulsion energy41.779491
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 PBE1PBE/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 A 3638 3475 3.56      
2 A 3523 3365 1.49      
3 A 1710 1634 16.23      
4 A 1337 1278 2.19      
5 A 1159 1107 9.70      
6 A 807 771 116.52      
7 A 488 466 39.52      
8 B 3642 3479 7.02      
9 B 3518 3360 13.21      
10 B 1692 1616 21.65      
11 B 1305 1247 5.32      
12 B 950 907 179.63      

Unscaled Zero Point Vibrational Energy (zpe) 11883.8 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11352.6 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 PBE1PBE/6-31+G**
ABC
4.88674 0.82352 0.82338

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.708 -0.071
N2 0.000 -0.708 -0.071
H3 -0.244 1.110 0.830
H4 0.244 -1.110 0.830
H5 0.923 1.029 -0.335
H6 -0.923 -1.029 -0.335

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.41511.01592.04271.01231.9841
N21.41512.04271.01591.98411.0123
H31.01592.04272.27261.65072.5278
H42.04271.01592.27262.52781.6507
H51.01231.98411.65072.52782.7644
H61.98411.01232.52781.65072.7644

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 113.317 N1 N2 H6 108.514
N2 N1 H3 113.317 N2 N1 H5 108.514
H3 N1 H5 108.955 H4 N2 H6 108.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.606      
2 N -0.606      
3 H 0.290      
4 H 0.290      
5 H 0.316      
6 H 0.316      


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 2.114 2.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.739 2.817 0.000
y 2.817 -13.083 0.000
z 0.000 0.000 -13.354
Traceless
 xyz
x 0.479 2.817 0.000
y 2.817 -0.037 0.000
z 0.000 0.000 -0.443
Polar
3z2-r2-0.886
x2-y20.344
xy2.817
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.651 0.079 0.000
y 0.079 3.126 0.000
z 0.000 0.000 2.682


<r2> (average value of r2) Å2
<r2> 23.239
(<r2>)1/2 4.821