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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-110.779084
Energy at 298.15K-110.784468
HF Energy-110.548055
Nuclear repulsion energy40.542159
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/3-21G
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 3504 3504 5.74      
2 A 3389 3389 9.68      
3 A 1775 1775 13.25      
4 A 1342 1342 8.93      
5 A 1129 1129 17.61      
6 A 785 785 68.69      
7 A 388 388 51.80      
8 B 3512 3512 2.47      
9 B 3370 3370 13.91      
10 B 1755 1755 9.74      
11 B 1324 1324 7.05      
12 B 1012 1012 178.57      

Unscaled Zero Point Vibrational Energy (zpe) 11641.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11641.9 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/3-21G
ABC
4.68445 0.76477 0.75950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.745 -0.072
N2 0.000 -0.745 -0.072
H3 -0.196 1.119 0.863
H4 0.196 -1.119 0.863
H5 0.937 1.033 -0.358
H6 -0.937 -1.033 -0.358

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.48901.02662.09421.02102.0294
N21.48902.09421.02662.02941.0210
H31.02662.09422.27161.66802.5828
H42.09421.02662.27162.58281.6680
H51.02102.02941.66802.58282.7888
H62.02941.02102.58281.66802.7888

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.384 N1 N2 H6 106.405
N2 N1 H3 111.384 N2 N1 H5 106.405
H3 N1 H5 109.098 H4 N2 H6 109.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability