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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-110.767355
Energy at 298.15K-110.772754
HF Energy-110.548485
Nuclear repulsion energy40.644532
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 CID/3-21G
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 3536 3294 4.83      
2 A 3424 3190 7.43      
3 A 1787 1664 13.69      
4 A 1349 1257 8.97      
5 A 1134 1056 17.92      
6 A 795 741 75.64      
7 A 398 371 51.20      
8 B 3542 3300 1.72      
9 B 3402 3169 13.24      
10 B 1767 1647 10.10      
11 B 1333 1242 7.16      
12 B 1010 941 186.63      

Unscaled Zero Point Vibrational Energy (zpe) 11738.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10935.4 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 CID/3-21G
ABC
4.71683 0.76862 0.76322

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.742 -0.071
N2 0.000 -0.742 -0.071
H3 -0.200 1.119 0.860
H4 0.200 -1.119 0.860
H5 0.932 1.035 -0.361
H6 -0.932 -1.035 -0.361

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.48401.02402.09031.01892.0272
N21.48402.09031.02402.02721.0189
H31.02402.09032.27331.66722.5816
H42.09031.02402.27332.58161.6672
H51.01892.02721.66722.58162.7850
H62.02721.01892.58161.66722.7850

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.592 N1 N2 H6 106.705
N2 N1 H3 111.592 N2 N1 H5 106.705
H3 N1 H5 109.392 H4 N2 H6 109.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability