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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-111.613984
Energy at 298.15K-111.619400
HF Energy-111.199245
Nuclear repulsion energy41.112506
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 QCISD(T)=FULL/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 3540 3434        
2 A 3441 3338        
3 A 1667 1617        
4 A 1332 1292        
5 A 1104 1071        
6 A 840 815        
7 A 403 391        
8 B 3543 3437        
9 B 3430 3328        
10 B 1653 1604        
11 B 1293 1254        
12 B 1025 994        

Unscaled Zero Point Vibrational Energy (zpe) 11635.1 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 11287.2 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
4.69267 0.79463 0.79430

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.727 -0.080
N2 0.000 -0.727 -0.080
H3 -0.207 1.093 0.855
H4 0.207 -1.093 0.855
H5 0.956 1.013 -0.298
H6 -0.956 -1.013 -0.298

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.45491.02452.05671.02141.9975
N21.45492.05671.02451.99751.0214
H31.02452.05672.22461.63962.5150
H42.05671.02452.22462.51501.6396
H51.02141.99751.63962.51502.7853
H61.99751.02142.51501.63962.7853

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 110.903 N1 N2 H6 106.213
N2 N1 H3 110.903 N2 N1 H5 106.213
H3 N1 H5 106.530 H4 N2 H6 106.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability