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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-111.750981
Energy at 298.15K-111.756421
HF Energy-111.634958
Nuclear repulsion energy41.412330
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 B2PLYP=FULL/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 3548 3400 0.81      
2 A 3445 3302 5.45      
3 A 1690 1620 9.07      
4 A 1357 1301 5.74      
5 A 1136 1089 8.57      
6 A 857 821 50.79      
7 A 412 395 39.90      
8 B 3555 3407 0.07      
9 B 3430 3288 22.15      
10 B 1676 1606 8.40      
11 B 1317 1263 6.72      
12 B 1053 1009 115.73      

Unscaled Zero Point Vibrational Energy (zpe) 11737.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11250.7 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 B2PLYP=FULL/cc-pVDZ
ABC
4.71707 0.81255 0.80929

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.082
N2 0.000 -0.718 -0.082
H3 -0.219 1.089 0.847
H4 0.219 -1.089 0.847
H5 0.960 1.005 -0.273
H6 -0.960 -1.005 -0.273

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43651.02432.04431.02001.9819
N21.43652.04431.02431.98191.0200
H31.02432.04432.22231.62862.4881
H42.04431.02432.22232.48811.6286
H51.02001.98191.62862.48812.7797
H61.98191.02002.48811.62862.7797

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.240 N1 N2 H6 106.331
N2 N1 H3 111.240 N2 N1 H5 106.331
H3 N1 H5 105.620 H4 N2 H6 105.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability