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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-110.344241
Energy at 298.15K-110.346954
HF Energy-109.998910
Nuclear repulsion energy32.203714
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 MP3/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3381 3146 0.00      
2 Ag 1687 1570 0.00      
3 Ag 1655 1540 0.00      
4 Au 1375 1279 103.86      
5 Bu 3410 3173 39.08      
6 Bu 1378 1282 94.67      

Unscaled Zero Point Vibrational Energy (zpe) 6443.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5995.3 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 MP3/6-31+G**
ABC
10.05843 1.30755 1.15713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 0.000
N2 0.000 -0.623 0.000
H3 0.987 0.915 0.000
H4 -0.987 -0.915 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24501.02971.8269
N21.24501.82691.0297
H31.02971.82692.6918
H41.82691.02972.6918

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 106.481 N2 N1 H3 106.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability