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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-111.858737
Energy at 298.15K-111.864118
HF Energy-111.858737
Nuclear repulsion energy40.958272
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 BLYP/6-311G**
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 3419 3406 1.56      
2 A 3316 3303 10.64      
3 A 1648 1642 11.62      
4 A 1298 1293 4.06      
5 A 1078 1074 19.10      
6 A 768 765 56.15      
7 A 407 405 36.52      
8 B 3428 3414 0.83      
9 B 3298 3285 32.22      
10 B 1632 1626 14.67      
11 B 1265 1260 4.89      
12 B 1001 997 127.43      

Unscaled Zero Point Vibrational Energy (zpe) 11279.2 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 11235.2 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 BLYP/6-311G**
ABC
4.68285 0.78731 0.78672

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.731 -0.079
N2 0.000 -0.731 -0.079
H3 -0.210 1.106 0.855
H4 0.210 -1.106 0.855
H5 0.957 1.016 -0.301
H6 -0.957 -1.016 -0.301

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.46111.02802.07081.02272.0040
N21.46112.07081.02802.00401.0227
H31.02802.07082.25121.64442.5289
H42.07081.02802.25122.52891.6444
H51.02272.00401.64442.52892.7915
H62.00401.02272.52891.64442.7915

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.410 N1 N2 H6 106.228
N2 N1 H3 111.410 N2 N1 H5 106.228
H3 N1 H5 106.617 H4 N2 H6 106.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.391      
2 N -0.391      
3 H 0.185      
4 H 0.185      
5 H 0.207      
6 H 0.207      


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 2.067 2.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.324 2.649 0.000
y 2.649 -13.013 0.000
z 0.000 0.000 -13.033
Traceless
 xyz
x 0.699 2.649 0.000
y 2.649 -0.335 0.000
z 0.000 0.000 -0.364
Polar
3z2-r2-0.729
x2-y20.690
xy2.649
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.397 0.283 0.000
y 0.283 3.065 0.000
z 0.000 0.000 2.363


<r2> (average value of r2) Å2
<r2> 23.620
(<r2>)1/2 4.860