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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-111.742566
Energy at 298.15K-111.748006
HF Energy-111.224259
Nuclear repulsion energy41.562333
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/6-311+G(3df,2p)
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 3595 3595        
2 A 3502 3502        
3 A 1696 1696        
4 A 1339 1339        
5 A 1128 1128        
6 A 850 850        
7 A 424 424        
8 B 3600 3600        
9 B 3489 3489        
10 B 1684 1684        
11 B 1303 1303        
12 B 1015 1015        

Unscaled Zero Point Vibrational Energy (zpe) 11812.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11812.6 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/6-311+G(3df,2p)
ABC
4.81752 0.81226 0.81148

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

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 -0.223 1.090 0.840
H4 0.223 -1.090 0.840
H5 0.939 1.014 -0.305
H6 -0.939 -1.014 -0.305

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43551.01432.03901.01121.9835
N21.43552.03901.01431.98351.0112
H31.01432.03902.22471.63362.5003
H42.03901.01432.22472.50031.6336
H51.01121.98351.63362.50032.7648
H61.98351.01122.50031.63362.7648

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.517 N1 N2 H6 107.046
N2 N1 H3 111.517 N2 N1 H5 107.046
H3 N1 H5 107.512 H4 N2 H6 107.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability