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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-111.578336
Energy at 298.15K-111.583822
HF Energy-111.198438
Nuclear repulsion energy41.458214
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 MP4/6-311G*
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 3586 3439        
2 A 3475 3333        
3 A 1765 1693        
4 A 1389 1332        
5 A 1158 1111        
6 A 904 866        
7 A 442 423        
8 B 3592 3445        
9 B 3463 3321        
10 B 1749 1677        
11 B 1341 1286        
12 B 1089 1044        

Unscaled Zero Point Vibrational Energy (zpe) 11976.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 11485.3 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 MP4/6-311G*
ABC
4.76863 0.80939 0.80779

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.078
N2 0.000 -0.720 -0.078
H3 -0.225 1.090 0.843
H4 0.225 -1.090 0.843
H5 0.946 1.007 -0.300
H6 -0.946 -1.007 -0.300

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44031.01772.04341.01321.9817
N21.44032.04341.01771.98171.0132
H31.01772.04342.22621.63872.4947
H42.04341.01772.22622.49471.6387
H51.01321.98171.63872.49472.7633
H61.98171.01322.49471.63872.7633

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.314 N1 N2 H6 106.447
N2 N1 H3 111.314 N2 N1 H5 106.447
H3 N1 H5 107.587 H4 N2 H6 107.587
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability