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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-111.709850
Energy at 298.15K-111.715289
HF Energy-111.235077
Nuclear repulsion energy41.694316
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 MP2/aug-cc-pVQZ
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 3630 3448 6.61      
2 A 3521 3344 0.74      
3 A 1689 1604 10.10      
4 A 1340 1273 4.63      
5 A 1137 1080 11.30      
6 A 832 790 59.95      
7 A 432 410 38.63      
8 B 3634 3451 10.93      
9 B 3518 3341 4.53      
10 B 1677 1593 13.91      
11 B 1307 1241 6.07      
12 B 996 946 123.22      

Unscaled Zero Point Vibrational Energy (zpe) 11856.6 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 11260.3 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 MP2/aug-cc-pVQZ
ABC
4.85891 0.81745 0.81673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.715 -0.075
N2 0.000 -0.715 -0.075
H3 -0.227 1.091 0.836
H4 0.227 -1.091 0.836
H5 0.934 1.016 -0.310
H6 -0.934 -1.016 -0.310

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42911.01172.03541.00861.9801
N21.42912.03541.01171.98011.0086
H31.01172.03542.22941.63252.5003
H42.03541.01172.22942.50031.6325
H51.00861.98011.63252.50032.7595
H61.98011.00862.50031.63252.7595

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.867 N1 N2 H6 107.385
N2 N1 H3 111.867 N2 N1 H5 107.385
H3 N1 H5 107.806 H4 N2 H6 107.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability