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All results from a given calculation for N2H4 (Hydrazine)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-111.560357
Energy at 298.15K-111.565806
HF Energy-111.185161
Nuclear repulsion energy41.354906
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/cc-pVDZ
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 3574 3419 1.01      
2 A 3476 3326 4.53      
3 A 1703 1630 10.40      
4 A 1379 1319 7.69      
5 A 1153 1103 8.01      
6 A 906 867 42.57      
7 A 399 382 42.64      
8 B 3580 3425 0.09      
9 B 3461 3311 15.87      
10 B 1690 1617 9.02      
11 B 1337 1279 9.41      
12 B 1086 1039 111.61      

Unscaled Zero Point Vibrational Energy (zpe) 11872.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11358.0 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 CCD/cc-pVDZ
ABC
4.67597 0.81137 0.80810

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.720 -0.084
N2 0.000 -0.720 -0.084
H3 -0.213 1.081 0.852
H4 0.213 -1.081 0.852
H5 0.966 1.000 -0.265
H6 -0.966 -1.000 -0.265

Atom - Atom Distances (Å)
  N1 N2 H3 H4 H5 H6
N11.43991.02592.04111.02221.9810
N21.43992.04111.02591.98101.0222
H31.02592.04112.20391.62662.4791
H42.04111.02592.20392.47911.6266
H51.02221.98101.62662.47912.7810
H61.98101.02222.47911.62662.7810

picture of Hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 110.613 N1 N2 H6 105.894
N2 N1 H3 110.613 N2 N1 H5 105.894
H3 N1 H5 105.160 H4 N2 H6 105.160
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability