return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-111.164754
Energy at 298.15K-111.170015
HF Energy-111.164754
Nuclear repulsion energy40.343154
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 B97D3/3-21G
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 3359 3302 8.98      
2 A 3215 3161 26.69      
3 A 1704 1675 8.08      
4 A 1291 1269 3.27      
5 A 1092 1073 15.04      
6 A 619 608 78.02      
7 A 373 366 34.21      
8 B 3368 3311 7.11      
9 B 3187 3133 34.43      
10 B 1683 1655 8.98      
11 B 1269 1247 7.50      
12 B 918 902 150.60      

Unscaled Zero Point Vibrational Energy (zpe) 11038.8 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 10851.2 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 B97D3/3-21G
ABC
4.57437 0.76087 0.75724

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.746 -0.076
N2 0.000 -0.746 -0.076
H3 -0.190 1.123 0.872
H4 0.190 -1.123 0.872
H5 0.957 1.022 -0.341
H6 -0.957 -1.022 -0.341

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.49221.03812.10451.03062.0279
N21.49222.10451.03812.02791.0306
H31.03812.10452.27791.67312.5812
H42.10451.03812.27792.58121.6731
H51.03062.02791.67312.58122.8001
H62.02791.03062.58121.67312.8001

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.286 N1 N2 H6 105.537
N2 N1 H3 111.286 N2 N1 H5 105.537
H3 N1 H5 107.958 H4 N2 H6 107.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.542      
2 N -0.542      
3 H 0.254      
4 H 0.254      
5 H 0.288      
6 H 0.288      


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 2.353 2.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.901 3.051 0.000
y 3.051 -12.499 0.000
z 0.000 0.000 -12.455
Traceless
 xyz
x 0.576 3.051 0.000
y 3.051 -0.321 0.000
z 0.000 0.000 -0.255
Polar
3z2-r2-0.509
x2-y20.598
xy3.051
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.741 0.386 0.000
y 0.386 2.590 0.000
z 0.000 0.000 1.777


<r2> (average value of r2) Å2
<r2> 23.817
(<r2>)1/2 4.880