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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP3=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 MP3=FULL/TZVP
 hartrees
Energy at 0K-111.647367
Energy at 298.15K-111.652855
HF Energy-111.221226
Nuclear repulsion energy41.683880
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/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 3659 3417 0.25      
2 A 3557 3322 1.27      
3 A 1724 1610 15.02      
4 A 1366 1276 6.17      
5 A 1153 1077 12.39      
6 A 898 839 79.17      
7 A 450 420 43.34      
8 B 3664 3421 2.03      
9 B 3548 3313 8.75      
10 B 1698 1586 17.66      
11 B 1338 1249 9.06      
12 B 1044 975 148.27      

Unscaled Zero Point Vibrational Energy (zpe) 12050.6 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 11251.7 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/TZVP
ABC
4.86052 0.81665 0.81590

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.715 -0.075
N2 0.000 -0.715 -0.075
H3 -0.229 1.092 0.835
H4 0.229 -1.092 0.835
H5 0.933 1.016 -0.311
H6 -0.933 -1.016 -0.311

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42991.01172.03641.00811.9805
N21.42992.03641.01171.98051.0081
H31.01172.03642.23201.63392.5006
H42.03641.01172.23202.50061.6339
H51.00811.98051.63392.50062.7587
H61.98051.00812.50061.63392.7587

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.888 N1 N2 H6 107.389
N2 N1 H3 111.888 N2 N1 H5 107.389
H3 N1 H5 107.988 H4 N2 H6 107.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability