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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-111.573438
Energy at 298.15K-111.578875
HF Energy-111.200017
Nuclear repulsion energy41.295200
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 MP2/aug-cc-pVDZ
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 3597 3450 3.58      
2 A 3486 3343 1.96      
3 A 1670 1601 9.34      
4 A 1336 1281 4.72      
5 A 1123 1077 13.39      
6 A 837 803 48.70      
7 A 425 407 39.59      
8 B 3600 3452 5.85      
9 B 3481 3338 6.86      
10 B 1656 1588 12.74      
11 B 1296 1242 6.29      
12 B 1010 969 111.79      

Unscaled Zero Point Vibrational Energy (zpe) 11757.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 11275.8 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 MP2/aug-cc-pVDZ
ABC
4.73789 0.80303 0.80207

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.722 -0.078
N2 0.000 -0.722 -0.078
H3 -0.218 1.096 0.848
H4 0.218 -1.096 0.848
H5 0.950 1.015 -0.301
H6 -0.950 -1.015 -0.301

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44451.02202.05171.01881.9923
N21.44452.05171.02201.99231.0188
H31.02202.05172.23391.64042.5120
H42.05171.02202.23392.51201.6404
H51.01881.99231.64042.51202.7800
H61.99231.01882.51201.64042.7800

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.427 N1 N2 H6 106.675
N2 N1 H3 111.427 N2 N1 H5 106.675
H3 N1 H5 106.992 H4 N2 H6 106.992
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability