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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-111.628860
Energy at 298.15K-111.634317
HF Energy-111.220283
Nuclear repulsion energy41.402303
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 QCISD(T)/TZVP
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 3585 3453        
2 A 3478 3350        
3 A 1696 1634        
4 A 1346 1296        
5 A 1125 1084        
6 A 877 845        
7 A 428 412        
8 B 3590 3458        
9 B 3468 3340        
10 B 1668 1607        
11 B 1316 1268        
12 B 1049 1011        

Unscaled Zero Point Vibrational Energy (zpe) 11812.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11378.0 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 QCISD(T)/TZVP
ABC
4.78316 0.80517 0.80436

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.722 -0.077
N2 0.000 -0.722 -0.077
H3 -0.221 1.094 0.844
H4 0.221 -1.094 0.844
H5 0.943 1.013 -0.304
H6 -0.943 -1.013 -0.304

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44331.01722.04731.01331.9878
N21.44332.04731.01721.98781.0133
H31.01722.04732.23141.63712.5056
H42.04731.01722.23142.50561.6371
H51.01331.98781.63712.50562.7689
H61.98781.01332.50561.63712.7689

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.446 N1 N2 H6 106.720
N2 N1 H3 111.446 N2 N1 H5 106.720
H3 N1 H5 107.466 H4 N2 H6 107.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability