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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-110.347411
Energy at 298.15K-110.350116
HF Energy-109.995634
Nuclear repulsion energy31.949450
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/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 3225 3055 45.26      
2 A1 1653 1566 5.01      
3 A1 1367 1295 0.65      
4 A2 1271 1204 0.00      
5 B2 3127 2962 87.75      
6 B2 1577 1493 61.06      

Unscaled Zero Point Vibrational Energy (zpe) 6109.8 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5787.8 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/cc-pVDZ
ABC
9.46371 1.29435 1.13862

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 -0.122
N2 0.000 -0.626 -0.122
H3 0.000 1.013 0.852
H4 0.000 -1.013 0.852

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25101.04741.9054
N21.25101.90541.0474
H31.04741.90542.0251
H41.90541.04742.0251

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 111.686 N2 N1 H3 111.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability