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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-111.356404
Energy at 298.15K-111.361850
HF Energy-111.121607
Nuclear repulsion energy41.330436
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 MP3=FULL/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 3665 3665 0.25      
2 A 3530 3530 3.66      
3 A 1782 1782 12.54      
4 A 1335 1335 2.05      
5 A 1137 1137 16.56      
6 A 706 706 197.29      
7 A 545 545 27.28      
8 B 3670 3670 0.68      
9 B 3524 3524 10.79      
10 B 1768 1768 14.37      
11 B 1317 1317 5.40      
12 B 856 856 279.63      

Unscaled Zero Point Vibrational Energy (zpe) 11916.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11916.9 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 MP3=FULL/6-31G
ABC
4.97681 0.79613 0.79368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.059
N2 0.000 -0.718 -0.059
H3 -0.292 1.151 0.813
H4 0.292 -1.151 0.813
H5 0.884 1.076 -0.397
H6 -0.884 -1.076 -0.397

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43521.01682.08301.01192.0277
N21.43522.08301.01682.02771.0119
H31.01682.08302.37571.68872.6027
H42.08301.01682.37572.60271.6887
H51.01192.02771.68872.60272.7849
H62.02771.01192.60271.68872.7849

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 115.256 N1 N2 H6 110.722
N2 N1 H3 115.256 N2 N1 H5 110.722
H3 N1 H5 112.694 H4 N2 H6 112.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability