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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-110.360472
Energy at 298.15K-110.363181
HF Energy-110.003762
Nuclear repulsion energy32.077313
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 QCISD/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 3358 3175 0.00      
2 Ag 1636 1546 0.00      
3 Ag 1619 1530 0.00      
4 Au 1350 1276 94.99      
5 Bu 3385 3200 17.42      
6 Bu 1360 1285 79.83      

Unscaled Zero Point Vibrational Energy (zpe) 6353.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 6006.8 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 QCISD/6-31+G**
ABC
10.08426 1.29375 1.14664

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 0.000
N2 0.000 -0.628 0.000
H3 0.989 0.916 0.000
H4 -0.989 -0.916 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25561.03061.8336
N21.25561.83361.0306
H31.03061.83362.6966
H41.83361.03062.6966

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 106.233 N2 N1 H3 106.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability