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: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-111.619392
Energy at 298.15K-111.624853
HF Energy-111.189989
Nuclear repulsion energy41.579115
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 CCD/6-31G(2df,p)
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 3635 3443 0.06      
2 A 3538 3351 0.50      
3 A 1727 1636 12.26      
4 A 1383 1310 5.95      
5 A 1164 1102 10.65      
6 A 901 854 50.82      
7 A 415 393 43.84      
8 B 3640 3448 2.35      
9 B 3528 3342 8.65      
10 B 1716 1625 13.69      
11 B 1342 1271 7.93      
12 B 1075 1018 137.80      

Unscaled Zero Point Vibrational Energy (zpe) 12031.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 11396.3 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 CCD/6-31G(2df,p)
ABC
4.78937 0.81505 0.81285

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.080
N2 0.000 -0.718 -0.080
H3 -0.218 1.082 0.842
H4 0.218 -1.082 0.842
H5 0.949 1.004 -0.284
H6 -0.949 -1.004 -0.284

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43591.01502.03421.01181.9766
N21.43592.03421.01501.97661.0118
H31.01502.03422.20761.62322.4806
H42.03421.01502.20762.48061.6232
H51.01181.97661.62322.48062.7628
H61.97661.01182.48061.62322.7628

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.024 N1 N2 H6 106.418
N2 N1 H3 111.024 N2 N1 H5 106.418
H3 N1 H5 106.426 H4 N2 H6 106.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability