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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-111.705795
Energy at 298.15K-111.711248
HF Energy-111.224826
Nuclear repulsion energy41.759458
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=FULL/6-311+G(3df,2p)
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 3650 3441 7.12      
2 A 3544 3341 0.37      
3 A 1699 1602 11.32      
4 A 1339 1263 4.04      
5 A 1148 1083 10.57      
6 A 832 785 67.95      
7 A 446 420 39.42      
8 B 3654 3444 11.98      
9 B 3538 3335 4.05      
10 B 1687 1591 16.20      
11 B 1304 1229 5.50      
12 B 991 934 133.79      

Unscaled Zero Point Vibrational Energy (zpe) 11915.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 11232.9 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 MP2=FULL/6-311+G(3df,2p)
ABC
4.87634 0.82071 0.82001

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.712 -0.074
N2 0.000 -0.712 -0.074
H3 -0.231 1.094 0.833
H4 0.231 -1.094 0.833
H5 0.930 1.018 -0.314
H6 -0.930 -1.018 -0.314

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42421.01152.03461.00841.9794
N21.42422.03461.01151.97941.0084
H31.01152.03462.23651.63462.5035
H42.03461.01152.23652.50351.6346
H51.00841.97941.63462.50352.7589
H61.97941.00842.50351.63462.7589

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.185 N1 N2 H6 107.686
N2 N1 H3 112.185 N2 N1 H5 107.686
H3 N1 H5 108.041 H4 N2 H6 108.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability