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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-110.763807
Energy at 298.15K-110.769186
HF Energy-110.548013
Nuclear repulsion energy40.515474
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 MP2/3-21G
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 3518 3358 4.02      
2 A 3391 3237 8.38      
3 A 1772 1691 12.85      
4 A 1337 1276 8.13      
5 A 1127 1075 18.92      
6 A 764 730 73.09      
7 A 393 375 49.87      
8 B 3524 3363 1.42      
9 B 3377 3223 12.90      
10 B 1753 1673 9.63      
11 B 1318 1258 6.71      
12 B 1005 959 180.78      

Unscaled Zero Point Vibrational Energy (zpe) 11638.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 11108.8 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 MP2/3-21G
ABC
4.68400 0.76301 0.75821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.745 -0.072
N2 0.000 -0.745 -0.072
H3 -0.199 1.121 0.862
H4 0.199 -1.121 0.862
H5 0.937 1.033 -0.357
H6 -0.937 -1.033 -0.357

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.49071.02662.09681.02102.0301
N21.49072.09681.02662.03011.0210
H31.02662.09682.27741.66892.5827
H42.09681.02662.27742.58271.6689
H51.02102.03011.66892.58272.7895
H62.03011.02102.58271.66892.7895

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.475 N1 N2 H6 106.348
N2 N1 H3 111.475 N2 N1 H5 106.348
H3 N1 H5 109.187 H4 N2 H6 109.187
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability