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: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-111.764792
Energy at 298.15K-111.769974
HF Energy-111.764792
Nuclear repulsion energy42.047701
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 B1B95/6-31G
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 3702 3531 0.05      
2 A 3554 3390 2.06      
3 A 1741 1660 5.80      
4 A 1297 1237 0.29      
5 A 1202 1146 4.47      
6 A 688 656 41.17      
7 A 426 406 298.74      
8 B 3704 3533 0.65      
9 B 3566 3401 19.45      
10 B 1734 1654 9.35      
11 B 1284 1225 6.29      
12 B 519 495 368.37      

Unscaled Zero Point Vibrational Energy (zpe) 11708.8 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 11166.7 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 B1B95/6-31G
ABC
5.27574 0.82547 0.82426

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.694 -0.043
N2 0.000 -0.694 -0.043
H3 -0.388 1.176 0.755
H4 0.388 -1.176 0.755
H5 0.812 1.118 -0.458
H6 -0.812 -1.118 -0.458

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.38761.00992.06991.00572.0284
N21.38762.06991.00992.02841.0057
H31.00992.06992.47721.70702.6300
H42.06991.00992.47722.63001.7070
H51.00572.02841.70702.63002.7634
H62.02841.00572.63001.70702.7634

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 118.548 N1 N2 H6 114.955
N2 N1 H3 118.548 N2 N1 H5 114.955
H3 N1 H5 115.752 H4 N2 H6 115.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.606      
2 N -0.606      
3 H 0.292      
4 H 0.292      
5 H 0.314      
6 H 0.314      


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 1.614 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.509 2.136 0.000
y 2.136 -10.991 0.000
z 0.000 0.000 -12.757
Traceless
 xyz
x -0.635 2.136 0.000
y 2.136 1.642 0.000
z 0.000 0.000 -1.007
Polar
3z2-r2-2.014
x2-y2-1.518
xy2.136
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.592 0.183 0.000
y 0.183 2.724 0.000
z 0.000 0.000 1.611


<r2> (average value of r2) Å2
<r2> 22.761
(<r2>)1/2 4.771