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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-186.417588
Energy at 298.15K 
HF Energy-185.694448
Nuclear repulsion energy89.038964
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(T)/6-31G(2df,p)
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 3437 3437        
2 Ag 2095 2095        
3 Ag 1173 1173        
4 Ag 915 915        
5 Ag 290 290        
6 Au 949 949        
7 Au 248 248        
8 Bg 674 674        
9 Bu 3438 3438        
10 Bu 1710 1710        
11 Bu 1144 1144        
12 Bu 284 284        

Unscaled Zero Point Vibrational Energy (zpe) 8178.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8178.4 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(T)/6-31G(2df,p)
ABC
8.53283 0.14133 0.13903

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.271 -0.596 0.000
C2 -0.271 0.596 0.000
N3 0.271 -1.851 0.000
N4 -0.271 1.851 0.000
H5 1.227 -2.221 0.000
H6 -1.227 2.221 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30871.25512.50581.88573.1901
C21.30872.50581.25513.19011.8857
N31.25512.50583.74121.02524.3387
N42.50581.25513.74124.33871.0252
H51.88573.19011.02524.33875.0748
H63.19011.88574.33871.02525.0748

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 155.573 C1 N3 H5 111.174
C2 C1 N3 155.573 C2 N4 H6 111.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability