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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-111.539444
Energy at 298.15K-111.544968
HF Energy-111.199550
Nuclear repulsion energy41.812938
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 CISD/6-311G*
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 3689 3413 0.27      
2 A 3591 3322 3.09      
3 A 1809 1674 20.82      
4 A 1419 1313 5.66      
5 A 1190 1102 13.54      
6 A 940 870 80.75      
7 A 466 431 49.91      
8 B 3694 3419 0.20      
9 B 3576 3309 17.63      
10 B 1793 1659 23.93      
11 B 1377 1274 7.62      
12 B 1092 1010 166.03      

Unscaled Zero Point Vibrational Energy (zpe) 12317.7 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 11397.6 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 CISD/6-311G*
ABC
4.87222 0.82308 0.82197

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.712 -0.075
N2 0.000 -0.712 -0.075
H3 -0.231 1.088 0.834
H4 0.231 -1.088 0.834
H5 0.932 1.011 -0.308
H6 -0.932 -1.011 -0.308

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42451.00992.02941.00601.9726
N21.42452.02941.00991.97261.0060
H31.00992.02942.22361.63172.4894
H42.02941.00992.22362.48941.6317
H51.00601.97261.63172.48942.7495
H61.97261.00602.48941.63172.7495

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.811 N1 N2 H6 107.253
N2 N1 H3 111.811 N2 N1 H5 107.253
H3 N1 H5 108.074 H4 N2 H6 108.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability