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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-111.636589
Energy at 298.15K-111.642058
HF Energy-111.190340
Nuclear repulsion energy41.684463
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 MP3=FULL/6-31G(2df,p)
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 3668 3668 0.20      
2 A 3573 3573 0.29      
3 A 1738 1738 12.36      
4 A 1390 1390 5.78      
5 A 1173 1173 9.93      
6 A 904 904 54.54      
7 A 420 420 43.96      
8 B 3674 3674 3.28      
9 B 3564 3564 7.76      
10 B 1727 1727 14.29      
11 B 1351 1351 7.55      
12 B 1074 1074 142.21      

Unscaled Zero Point Vibrational Energy (zpe) 12127.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12127.3 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 MP3=FULL/6-31G(2df,p)
ABC
4.82385 0.81852 0.81667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.716 -0.079
N2 0.000 -0.716 -0.079
H3 -0.218 1.081 0.840
H4 0.218 -1.081 0.840
H5 0.944 1.004 -0.287
H6 -0.944 -1.004 -0.287

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43221.01202.02981.00891.9736
N21.43222.02981.01201.97361.0089
H31.01202.02982.20531.62052.4790
H42.02981.01202.20532.47901.6205
H51.00891.97361.62052.47902.7569
H61.97361.00892.47901.62052.7569

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.127 N1 N2 H6 106.608
N2 N1 H3 111.127 N2 N1 H5 106.608
H3 N1 H5 106.617 H4 N2 H6 106.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability