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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-111.668593
Energy at 298.15K-111.674040
HF Energy-111.229857
Nuclear repulsion energy41.652343
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/Def2TZVPP
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 3627 3451 2.59      
2 A 3520 3349 0.58      
3 A 1694 1612 11.67      
4 A 1345 1279 5.23      
5 A 1142 1086 11.19      
6 A 848 807 60.22      
7 A 432 411 42.74      
8 B 3631 3455 7.01      
9 B 3515 3345 5.96      
10 B 1682 1600 14.06      
11 B 1313 1249 6.24      
12 B 1018 969 137.61      

Unscaled Zero Point Vibrational Energy (zpe) 11882.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 11306.3 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 MP2/Def2TZVPP
ABC
4.83820 0.81605 0.81527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.713 -0.074
N2 0.000 -0.713 -0.074
H3 -0.232 1.098 0.832
H4 0.232 -1.098 0.832
H5 0.928 1.023 -0.316
H6 -0.928 -1.023 -0.316

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42581.01142.03801.00831.9837
N21.42582.03801.01141.98371.0083
H31.01142.03802.24401.63422.5109
H42.03801.01142.24402.51091.6342
H51.00831.98371.63422.51092.7631
H61.98371.00832.51091.63422.7631

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.369 N1 N2 H6 107.940
N2 N1 H3 112.369 N2 N1 H5 107.940
H3 N1 H5 108.021 H4 N2 H6 108.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability