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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-111.575538
Energy at 298.15K-111.580961
HF Energy-111.184525
Nuclear repulsion energy41.208039
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 CCSD(T)=FULL/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 3405        
2 A 3435 3308        
3 A 1687 1624        
4 A 1367 1316        
5 A 1135 1093        
6 A 879 846        
7 A 384 370        
8 B 3542 3412        
9 B 3417 3291        
10 B 1672 1611        
11 B 1324 1275        
12 B 1086 1046        

Unscaled Zero Point Vibrational Energy (zpe) 11731.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 11299.3 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 CCSD(T)=FULL/cc-pVDZ
ABC
4.63789 0.80492 0.80156

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.724 -0.085
N2 0.000 -0.724 -0.085
H3 -0.208 1.080 0.856
H4 0.208 -1.080 0.856
H5 0.972 0.996 -0.258
H6 -0.972 -0.996 -0.258

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44841.02812.04591.02401.9833
N21.44842.04591.02811.98331.0240
H31.02812.04592.19981.62562.4771
H42.04591.02812.19982.47711.6256
H51.02401.98331.62562.47712.7832
H61.98331.02402.47711.62562.7832

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 110.249 N1 N2 H6 105.379
N2 N1 H3 110.249 N2 N1 H5 105.379
H3 N1 H5 104.773 H4 N2 H6 104.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability