return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCSD(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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-111.745748
Energy at 298.15K-111.751184
HF Energy-111.227705
Nuclear repulsion energy41.583232
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 CCSD(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 3583 3453        
2 A 3502 3375        
3 A 1694 1633        
4 A 1345 1296        
5 A 1119 1078        
6 A 837 806        
7 A 423 408        
8 B 3589 3459        
9 B 3490 3363        
10 B 1681 1620        
11 B 1308 1260        
12 B 1012 975        

Unscaled Zero Point Vibrational Energy (zpe) 11791.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 11363.3 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
4.82648 0.81255 0.81156

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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
N11.43611.01292.03721.00971.9824
N21.43612.03721.01291.98241.0097
H31.01292.03722.22131.63162.4959
H42.03721.01292.22132.49591.6316
H51.00971.98241.63162.49592.7626
H61.98241.00972.49591.63162.7626

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.412 N1 N2 H6 106.997
N2 N1 H3 111.412 N2 N1 H5 106.997
H3 N1 H5 107.547 H4 N2 H6 107.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability