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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-111.608987
Energy at 298.15K-111.614404
HF Energy-111.199086
Nuclear repulsion energy41.084681
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)/aug-cc-pVDZ
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 3535 3457        
2 A 3437 3360        
3 A 1665 1628        
4 A 1332 1302        
5 A 1104 1080        
6 A 841 822        
7 A 403 394        
8 B 3538 3460        
9 B 3425 3349        
10 B 1651 1614        
11 B 1292 1263        
12 B 1026 1003        

Unscaled Zero Point Vibrational Energy (zpe) 11624.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 11366.3 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 QCISD(T)/aug-cc-pVDZ
ABC
4.68191 0.79395 0.79321

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.728 -0.080
N2 0.000 -0.728 -0.080
H3 -0.209 1.093 0.855
H4 0.209 -1.093 0.855
H5 0.958 1.012 -0.295
H6 -0.958 -1.012 -0.295

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.45591.02532.05761.02221.9981
N21.45592.05761.02531.99811.0222
H31.02532.05762.22551.64072.5133
H42.05761.02532.22552.51331.6407
H51.02221.99811.64072.51332.7874
H61.99811.02222.51331.64072.7874

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 110.853 N1 N2 H6 106.148
N2 N1 H3 110.853 N2 N1 H5 106.148
H3 N1 H5 106.513 H4 N2 H6 106.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability