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: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-111.656169
Energy at 298.15K-111.661633
HF Energy-111.210132
Nuclear repulsion energy41.452899
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 MP4=FULL/6-311G**
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 3590 3452        
2 A 3485 3351        
3 A 1697 1631        
4 A 1362 1310        
5 A 1144 1100        
6 A 892 857        
7 A 423 407        
8 B 3596 3457        
9 B 3472 3339        
10 B 1674 1609        
11 B 1326 1275        
12 B 1069 1028        

Unscaled Zero Point Vibrational Energy (zpe) 11864.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11408.0 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 MP4=FULL/6-311G**
ABC
4.75787 0.80989 0.80827

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.079
N2 0.000 -0.720 -0.079
H3 -0.217 1.087 0.846
H4 0.217 -1.087 0.846
H5 0.950 1.005 -0.290
H6 -0.950 -1.005 -0.290

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.44041.01862.04151.01421.9809
N21.44042.04151.01861.98091.0142
H31.01862.04152.21621.63092.4907
H42.04151.01862.21622.49071.6309
H51.01421.98091.63092.49072.7663
H61.98091.01422.49071.63092.7663

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.087 N1 N2 H6 106.311
N2 N1 H3 111.087 N2 N1 H5 106.311
H3 N1 H5 106.701 H4 N2 H6 106.701
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability