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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B3LYPultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-111.868655
Energy at 298.15K-111.874084
HF Energy-111.868655
Nuclear repulsion energy41.441965
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 B3LYPultrafine/6-31G**
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 3552 3412 1.56      
2 A 3443 3308 6.16      
3 A 1698 1631 10.06      
4 A 1338 1286 3.47      
5 A 1130 1086 10.71      
6 A 818 786 68.64      
7 A 431 414 42.96      
8 B 3558 3418 0.14      
9 B 3431 3296 28.06      
10 B 1683 1617 9.81      
11 B 1303 1252 4.63      
12 B 1012 973 148.28      

Unscaled Zero Point Vibrational Energy (zpe) 11698.3 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 11239.7 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 B3LYPultrafine/6-31G**
ABC
4.77852 0.80937 0.80850

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.077
N2 0.000 -0.718 -0.077
H3 -0.218 1.100 0.844
H4 0.218 -1.100 0.844
H5 0.945 1.014 -0.304
H6 -0.945 -1.014 -0.304

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43621.02072.04981.01621.9861
N21.43622.04981.02071.98611.0162
H31.02072.04982.24281.63662.5130
H42.04981.02072.24282.51301.6366
H51.01621.98611.63662.51302.7723
H61.98611.01622.51301.63662.7723

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.974 N1 N2 H6 106.911
N2 N1 H3 111.974 N2 N1 H5 106.911
H3 N1 H5 106.926 H4 N2 H6 106.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.490      
2 N -0.490      
3 H 0.232      
4 H 0.232      
5 H 0.258      
6 H 0.258      


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 2.137 2.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.061 2.690 0.000
y 2.690 -12.724 0.000
z 0.000 0.000 -12.779
Traceless
 xyz
x 0.691 2.690 0.000
y 2.690 -0.304 0.000
z 0.000 0.000 -0.387
Polar
3z2-r2-0.774
x2-y20.663
xy2.690
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.087 0.313 0.000
y 0.313 2.771 0.000
z 0.000 0.000 2.046


<r2> (average value of r2) Å2
<r2> 23.091
(<r2>)1/2 4.805