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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-111.621821
Energy at 298.15K-111.627302
HF Energy-111.210742
Nuclear repulsion energy41.637329
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=FULL/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 3640 3453 0.02      
2 A 3528 3347 1.69      
3 A 1705 1617 13.44      
4 A 1366 1296 6.62      
5 A 1162 1102 11.26      
6 A 892 846 70.50      
7 A 442 419 42.75      
8 B 3645 3458 1.67      
9 B 3520 3339 12.81      
10 B 1683 1596 15.50      
11 B 1330 1262 7.83      
12 B 1056 1002 142.71      

Unscaled Zero Point Vibrational Energy (zpe) 11984.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11368.2 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=FULL/6-311G**
ABC
4.80907 0.81782 0.81600

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.715 -0.078
N2 0.000 -0.715 -0.078
H3 -0.224 1.089 0.840
H4 0.224 -1.089 0.840
H5 0.943 1.007 -0.296
H6 -0.943 -1.007 -0.296

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43051.01562.03661.01131.9761
N21.43052.03661.01561.97611.0113
H31.01562.03662.22411.63062.4904
H42.03661.01562.22412.49041.6306
H51.01131.97611.63062.49042.7602
H61.97611.01132.49041.63062.7602

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.608 N1 N2 H6 106.788
N2 N1 H3 111.608 N2 N1 H5 106.788
H3 N1 H5 107.115 H4 N2 H6 107.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability