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

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-110.356031
Energy at 298.15K-110.358731
HF Energy-110.005564
Nuclear repulsion energy31.715302
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 MP2/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 3252 3119 28.91      
2 A1 1532 1469 0.82      
3 A1 1345 1289 1.64      
4 A2 1255 1204 0.00      
5 B2 3174 3043 45.38      
6 B2 1531 1468 45.29      

Unscaled Zero Point Vibrational Energy (zpe) 6043.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5795.7 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 MP2/aug-cc-pVDZ
ABC
9.51636 1.26737 1.11842

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.633 -0.121
N2 0.000 -0.633 -0.121
H3 0.000 1.015 0.849
H4 0.000 -1.015 0.849

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26611.04321.9130
N21.26611.91301.0432
H31.04321.91302.0308
H41.91301.04322.0308

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 111.500 N2 N1 H3 111.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability