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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-111.361640
Energy at 298.15K-111.367079
HF Energy-111.120966
Nuclear repulsion energy41.208981
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
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 3627 3480 0.53      
2 A 3491 3350 4.41      
3 A 1769 1697 12.65      
4 A 1328 1274 2.61      
5 A 1125 1079 19.01      
6 A 713 684 180.57      
7 A 528 507 30.09      
8 B 3631 3484 0.42      
9 B 3484 3343 11.61      
10 B 1756 1685 14.46      
11 B 1310 1257 5.51      
12 B 873 838 269.23      

Unscaled Zero Point Vibrational Energy (zpe) 11818.3 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 11339.7 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/6-31G
ABC
4.93093 0.79199 0.78917

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.061
N2 0.000 -0.720 -0.061
H3 -0.282 1.150 0.820
H4 0.282 -1.150 0.820
H5 0.892 1.073 -0.393
H6 -0.892 -1.073 -0.393

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44091.01962.08681.01462.0300
N21.44092.08681.01962.03001.0146
H31.01962.08682.36891.68952.6049
H42.08681.01962.36892.60491.6895
H51.01462.03001.68952.60492.7896
H62.03001.01462.60491.68952.7896

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 114.944 N1 N2 H6 110.315
N2 N1 H3 114.944 N2 N1 H5 110.315
H3 N1 H5 112.302 H4 N2 H6 112.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability