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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: PBEPBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-111.776311
Energy at 298.15K-111.781716
HF Energy-111.776311
Nuclear repulsion energy41.292180
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 PBEPBE/cc-pVTZ
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 3452 3428 0.05      
2 A 3352 3328 7.15      
3 A 1636 1625 9.39      
4 A 1302 1293 3.22      
5 A 1098 1091 13.59      
6 A 778 773 54.06      
7 A 425 422 34.86      
8 B 3460 3436 0.05      
9 B 3337 3314 23.93      
10 B 1624 1613 11.45      
11 B 1265 1257 4.10      
12 B 991 984 127.40      

Unscaled Zero Point Vibrational Energy (zpe) 11359.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11281.1 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 PBEPBE/cc-pVTZ
ABC
4.72505 0.80520 0.80290

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.721 -0.079
N2 0.000 -0.721 -0.079
H3 -0.225 1.100 0.846
H4 0.225 -1.100 0.846
H5 0.954 1.014 -0.292
H6 -0.954 -1.014 -0.292

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44141.02522.05491.02061.9913
N21.44142.05491.02521.99131.0206
H31.02522.05492.24571.64102.5097
H42.05491.02522.24572.50971.6410
H51.02061.99131.64102.50972.7846
H61.99131.02062.50971.64102.7846

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.723 N1 N2 H6 106.707
N2 N1 H3 111.723 N2 N1 H5 106.707
H3 N1 H5 106.667 H4 N2 H6 106.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.275      
2 N -0.275      
3 H 0.128      
4 H 0.128      
5 H 0.147      
6 H 0.147      


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 1.936 1.936
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.319 2.502 0.000
y 2.502 -13.056 0.000
z 0.000 0.000 -13.082
Traceless
 xyz
x 0.749 2.502 0.000
y 2.502 -0.355 0.000
z 0.000 0.000 -0.394
Polar
3z2-r2-0.788
x2-y20.736
xy2.502
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.674 0.243 0.000
y 0.243 3.383 0.000
z 0.000 0.000 2.651


<r2> (average value of r2) Å2
<r2> 23.368
(<r2>)1/2 4.834