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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-111.345467
Energy at 298.15K-111.350916
HF Energy-111.121967
Nuclear repulsion energy41.405894
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/6-31G
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 3686 3457 0.12      
2 A 3554 3333 2.89      
3 A 1789 1678 12.36      
4 A 1340 1256 2.01      
5 A 1140 1069 16.16      
6 A 707 663 206.35      
7 A 550 516 25.00      
8 B 3689 3460 0.85      
9 B 3543 3323 10.85      
10 B 1775 1664 14.04      
11 B 1323 1241 5.43      
12 B 852 799 285.98      

Unscaled Zero Point Vibrational Energy (zpe) 11974.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 11229.3 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 CISD/6-31G
ABC
5.00390 0.79884 0.79620

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.716 -0.059
N2 0.000 -0.716 -0.059
H3 -0.294 1.151 0.810
H4 0.294 -1.151 0.810
H5 0.880 1.077 -0.399
H6 -0.880 -1.077 -0.399

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43231.01472.07991.01002.0258
N21.43232.07991.01472.02581.0100
H31.01472.07992.37541.68702.6013
H42.07991.01472.37542.60131.6870
H51.01002.02581.68702.60132.7807
H62.02581.01002.60131.68702.7807

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 115.361 N1 N2 H6 110.904
N2 N1 H3 115.361 N2 N1 H5 110.904
H3 N1 H5 112.849 H4 N2 H6 112.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability