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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-111.746051
Energy at 298.15K-111.751487
HF Energy-111.227683
Nuclear repulsion energy41.576263
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-pVTZ
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 3581 3581        
2 A 3500 3500        
3 A 1694 1694        
4 A 1345 1345        
5 A 1118 1118        
6 A 836 836        
7 A 423 423        
8 B 3588 3588        
9 B 3488 3488        
10 B 1680 1680        
11 B 1307 1307        
12 B 1012 1012        

Unscaled Zero Point Vibrational Energy (zpe) 11785.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11785.8 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
4.82479 0.81224 0.81127

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.077
N2 0.000 -0.718 -0.077
H3 -0.224 1.088 0.839
H4 0.224 -1.088 0.839
H5 0.939 1.013 -0.303
H6 -0.939 -1.013 -0.303

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43641.01302.03751.00981.9826
N21.43642.03751.01301.98261.0098
H31.01302.03752.22131.63172.4961
H42.03751.01302.22132.49611.6317
H51.00981.98261.63172.49612.7628
H61.98261.00982.49611.63172.7628

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.401 N1 N2 H6 106.983
N2 N1 H3 111.401 N2 N1 H5 106.983
H3 N1 H5 107.538 H4 N2 H6 107.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability