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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCSD=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-111.652197
Energy at 298.15K-111.657675
HF Energy-111.220893
Nuclear repulsion energy41.580168
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=FULL/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 3618 3428 0.06      
2 A 3515 3331 1.87      
3 A 1716 1626 14.87      
4 A 1360 1288 6.48      
5 A 1142 1082 14.55      
6 A 893 846 72.36      
7 A 442 419 43.17      
8 B 3623 3433 1.12      
9 B 3505 3321 10.87      
10 B 1690 1601 17.03      
11 B 1332 1262 9.18      
12 B 1047 992 142.39      

Unscaled Zero Point Vibrational Energy (zpe) 11940.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 11313.5 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=FULL/TZVP
ABC
4.82849 0.81274 0.81214

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.717 -0.076
N2 0.000 -0.717 -0.076
H3 -0.225 1.093 0.839
H4 0.225 -1.093 0.839
H5 0.937 1.016 -0.309
H6 -0.937 -1.016 -0.309

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43411.01432.04031.01061.9835
N21.43412.04031.01431.98351.0106
H31.01432.04032.23141.63572.5040
H42.04031.01432.23142.50401.6357
H51.01061.98351.63572.50402.7633
H61.98351.01062.50401.63572.7633

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.737 N1 N2 H6 107.184
N2 N1 H3 111.737 N2 N1 H5 107.184
H3 N1 H5 107.765 H4 N2 H6 107.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability