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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-110.372917
Energy at 298.15K-110.375621
HF Energy-110.006881
Nuclear repulsion energy31.890011
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/aug-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 A1 3241 3122 33.96      
2 A1 1623 1564 1.31      
3 A1 1373 1322 0.96      
4 A2 1257 1211 0.00      
5 B2 3155 3039 48.71      
6 B2 1555 1498 51.92      

Unscaled Zero Point Vibrational Energy (zpe) 6101.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5878.4 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 CCSD/aug-cc-pVDZ
ABC
9.55135 1.28465 1.13235

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 -0.121
N2 0.000 -0.628 -0.121
H3 0.000 1.015 0.848
H4 0.000 -1.015 0.848

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25601.04331.9075
N21.25601.90751.0433
H31.04331.90752.0303
H41.90751.04332.0303

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.781 N2 N1 H3 111.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability