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: B2PLYP=FULLultrafine/6-31G(2df,p)

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=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-111.776971
Energy at 298.15K 
HF Energy-111.640289
Nuclear repulsion energy41.556746
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=FULLultrafine/6-31G(2df,p)
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 3594 3594 0.02      
2 A 3494 3494 1.52      
3 A 1707 1707 10.33      
4 A 1363 1363 4.59      
5 A 1147 1147 11.14      
6 A 855 855 52.82      
7 A 422 422 40.34      
8 B 3600 3600 1.13      
9 B 3485 3485 15.15      
10 B 1695 1695 10.22      
11 B 1323 1323 5.89      
12 B 1050 1050 134.28      

Unscaled Zero Point Vibrational Energy (zpe) 11866.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11866.8 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
4.79663 0.81407 0.81148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.718 -0.079
N2 0.000 -0.718 -0.079
H3 -0.224 1.088 0.840
H4 0.224 -1.088 0.840
H5 0.948 1.008 -0.285
H6 -0.948 -1.008 -0.285

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43561.01592.03871.01221.9793
N21.43562.03871.01591.97931.0122
H31.01592.03872.22191.62632.4866
H42.03871.01592.22192.48661.6263
H51.01221.97931.62632.48662.7664
H61.97931.01222.48661.62632.7664

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.383 N1 N2 H6 106.636
N2 N1 H3 111.383 N2 N1 H5 106.636
H3 N1 H5 106.624 H4 N2 H6 106.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability