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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-21.955431
Energy at 298.15K-21.960872
HF Energy-21.636271
Nuclear repulsion energy26.091874
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/CEP-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 3621 3438 0.02      
2 A 3497 3320 2.20      
3 A 1727 1639 14.46      
4 A 1360 1291 6.20      
5 A 1142 1084 15.30      
6 A 902 856 57.33      
7 A 411 390 62.55      
8 B 3623 3440 1.22      
9 B 3491 3314 12.04      
10 B 1712 1625 14.96      
11 B 1324 1257 7.40      
12 B 1063 1009 139.58      

Unscaled Zero Point Vibrational Energy (zpe) 11935.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 11331.4 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 MP2/CEP-31G*
ABC
4.65848 0.79159 0.79053

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.729 -0.078
N2 0.000 -0.729 -0.078
H3 -0.198 1.098 0.861
H4 0.198 -1.098 0.861
H5 0.957 1.008 -0.312
H6 -0.957 -1.008 -0.312

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.45861.02772.06351.02361.9970
N21.45862.06351.02771.99701.0236
H31.02772.06352.23051.64792.5268
H42.06351.02772.23052.52681.6479
H51.02361.99701.64792.52682.7795
H61.99701.02362.52681.64792.7795

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.002 N1 N2 H6 105.794
N2 N1 H3 111.002 N2 N1 H5 105.794
H3 N1 H5 106.901 H4 N2 H6 106.901
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability