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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCSD/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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-111.621025
Energy at 298.15K-111.626483
HF Energy-111.189846
Nuclear repulsion energy41.535526
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 CCSD/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 3619 3422 0.00      
2 A 3523 3331 0.79      
3 A 1724 1630 12.12      
4 A 1380 1305 6.01      
5 A 1159 1096 11.44      
6 A 897 848 48.45      
7 A 414 392 43.64      
8 B 3624 3427 1.67      
9 B 3512 3321 10.19      
10 B 1711 1618 12.99      
11 B 1339 1266 8.12      
12 B 1076 1017 134.64      

Unscaled Zero Point Vibrational Energy (zpe) 11988.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 11335.3 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 CCSD/6-31G(2df,p)
ABC
4.77800 0.81347 0.81098

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.714 -0.076
N2 0.000 -0.714 -0.076
H3 -0.227 1.091 0.837
H4 0.227 -1.091 0.837
H5 0.938 1.015 -0.302
H6 -0.938 -1.015 -0.302

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.42711.01392.03511.01081.9798
N21.42712.03511.01391.97981.0108
H31.01392.03512.22871.63082.4975
H42.03511.01392.22872.49751.6308
H51.01081.97981.63082.49752.7645
H61.97981.01082.49751.63082.7645

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.855 N1 N2 H6 107.370
N2 N1 H3 111.855 N2 N1 H5 107.370
H3 N1 H5 107.310 H4 N2 H6 107.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability