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

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-110.368317
Energy at 298.15K-110.371017
HF Energy-109.990625
Nuclear repulsion energy31.843448
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(T)=FULL/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 A1 3262 3262        
2 A1 1575 1575        
3 A1 1371 1371        
4 A2 1249 1249        
5 B2 3172 3172        
6 B2 1550 1550        

Unscaled Zero Point Vibrational Energy (zpe) 6089.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6089.0 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(T)=FULL/6-31+G**
ABC
9.66576 1.27534 1.12668

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 -0.120
N2 0.000 -0.630 -0.120
H3 0.000 1.019 0.843
H4 0.000 -1.019 0.843

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26061.03851.9097
N21.26061.90971.0385
H31.03851.90972.0374
H41.90971.03852.0374

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 111.964 N2 N1 H3 111.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability