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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-111.519893
Energy at 298.15K-111.525353
HF Energy-111.167692
Nuclear repulsion energy41.375383
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 CCD/6-31G*
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 3391 0.90      
2 A 3473 3287 3.61      
3 A 1752 1658 15.03      
4 A 1386 1312 6.64      
5 A 1167 1105 14.06      
6 A 912 863 57.76      
7 A 417 395 52.54      
8 B 3587 3396 0.04      
9 B 3461 3276 15.42      
10 B 1740 1646 16.42      
11 B 1349 1277 7.62      
12 B 1091 1032 158.07      

Unscaled Zero Point Vibrational Energy (zpe) 11959.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 11319.4 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 CCD/6-31G*
ABC
4.72834 0.80722 0.80722

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

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 1.102 0.841
H4 0.227 -1.102 0.841
H5 0.939 1.020 -0.316
H6 -0.939 -1.020 -0.316

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43091.02032.04811.01641.9880
N21.43092.04811.02031.98801.0164
H31.02032.04812.25051.64532.5200
H42.04811.02032.25052.52001.6453
H51.01641.98801.64532.52002.7733
H61.98801.01642.52001.64532.7733

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.270 N1 N2 H6 107.444
N2 N1 H3 112.270 N2 N1 H5 107.444
H3 N1 H5 107.771 H4 N2 H6 107.771
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability