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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-111.613981
Energy at 298.15K-111.619463
HF Energy-111.220974
Nuclear repulsion energy41.609301
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/TZVP
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 3633 3444 0.11      
2 A 3528 3345 1.62      
3 A 1720 1630 15.00      
4 A 1363 1292 6.42      
5 A 1147 1087 13.54      
6 A 898 851 74.23      
7 A 444 421 43.44      
8 B 3637 3448 1.40      
9 B 3519 3336 9.76      
10 B 1694 1606 17.35      
11 B 1335 1265 9.19      
12 B 1048 993 144.18      

Unscaled Zero Point Vibrational Energy (zpe) 11982.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 11359.7 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 CCD/TZVP
ABC
4.83554 0.81404 0.81337

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.716 -0.076
N2 0.000 -0.716 -0.076
H3 -0.226 1.093 0.838
H4 0.226 -1.093 0.838
H5 0.936 1.016 -0.309
H6 -0.936 -1.016 -0.309

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43271.01382.03921.01011.9826
N21.43272.03921.01381.98261.0101
H31.01382.03922.23161.63522.5031
H42.03921.01382.23162.50311.6352
H51.01011.98261.63522.50312.7624
H61.98261.01012.50311.63522.7624

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.785 N1 N2 H6 107.242
N2 N1 H3 111.785 N2 N1 H5 107.242
H3 N1 H5 107.793 H4 N2 H6 107.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability