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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCSD(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 CCSD(T)/TZVP
 hartrees
Energy at 0K-111.628532
Energy at 298.15K-111.633990
HF Energy-111.220313
Nuclear repulsion energy41.410529
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)/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 3587 3452        
2 A 3480 3350        
3 A 1697 1633        
4 A 1346 1296        
5 A 1126 1084        
6 A 878 845        
7 A 428 412        
8 B 3591 3457        
9 B 3469 3339        
10 B 1669 1606        
11 B 1317 1267        
12 B 1049 1010        

Unscaled Zero Point Vibrational Energy (zpe) 11818.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 11375.3 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)/TZVP
ABC
4.78498 0.80553 0.80472

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.721 -0.077
N2 0.000 -0.721 -0.077
H3 -0.221 1.093 0.843
H4 0.221 -1.093 0.843
H5 0.943 1.013 -0.305
H6 -0.943 -1.013 -0.305

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44291.01712.04701.01321.9876
N21.44292.04701.01711.98761.0132
H31.01712.04702.23131.63712.5054
H42.04701.01712.23132.50541.6371
H51.01321.98761.63712.50542.7685
H61.98761.01322.50541.63712.7685

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.456 N1 N2 H6 106.735
N2 N1 H3 111.456 N2 N1 H5 106.735
H3 N1 H5 107.477 H4 N2 H6 107.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability