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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-111.776308
Energy at 298.15K-111.781706
HF Energy-111.776308
Nuclear repulsion energy41.277292
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 PBEPBEultrafine/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 3455 3431 0.05      
2 A 3355 3332 6.94      
3 A 1634 1623 9.45      
4 A 1299 1290 3.35      
5 A 1096 1089 13.76      
6 A 775 770 53.62      
7 A 419 416 34.78      
8 B 3463 3439 0.07      
9 B 3341 3318 23.23      
10 B 1622 1611 11.59      
11 B 1264 1256 4.10      
12 B 989 982 127.44      

Unscaled Zero Point Vibrational Energy (zpe) 11356.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11277.8 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 PBEPBEultrafine/cc-pVTZ
ABC
4.72361 0.80410 0.80209

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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 -0.223 1.100 0.847
H4 0.223 -1.100 0.847
H5 0.954 1.014 -0.294
H6 -0.954 -1.014 -0.294

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44281.02492.05511.02041.9917
N21.44282.05511.02491.99171.0204
H31.02492.05512.24391.64142.5106
H42.05511.02492.24392.51061.6414
H51.02041.99171.64142.51062.7838
H61.99171.02042.51061.64142.7838

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.653 N1 N2 H6 106.655
N2 N1 H3 111.653 N2 N1 H5 106.655
H3 N1 H5 106.741 H4 N2 H6 106.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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 1.934 1.934
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.326 2.507 0.000
y 2.507 -13.062 0.000
z 0.000 0.000 -13.069
Traceless
 xyz
x 0.739 2.507 0.000
y 2.507 -0.364 0.000
z 0.000 0.000 -0.375
Polar
3z2-r2-0.750
x2-y20.735
xy2.507
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.673 0.244 0.000
y 0.244 3.381 0.000
z 0.000 0.000 2.651


<r2> (average value of r2) Å2
<r2> 23.380
(<r2>)1/2 4.835