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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: QCISD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-186.395567
Energy at 298.15K 
HF Energy-185.730516
Nuclear repulsion energy88.976286
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)/TZVP
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 3415 3289        
2 Ag 1996 1923        
3 Ag 1178 1135        
4 Ag 911 878        
5 Ag 385 371        
6 Au 935 901        
7 Au 216 208        
8 Bg 700 675        
9 Bu 3415 3290        
10 Bu 1699 1636        
11 Bu 1134 1092        
12 Bu 282 272        

Unscaled Zero Point Vibrational Energy (zpe) 8133.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7834.0 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)/TZVP
ABC
7.43971 0.14276 0.14007

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.333 -0.573 0.000
C2 -0.333 0.573 0.000
N3 0.333 -1.829 0.000
N4 -0.333 1.829 0.000
H5 1.291 -2.194 0.000
H6 -1.291 2.194 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.32531.25572.49221.88283.2081
C21.32532.49221.25573.20811.8828
N31.25572.49223.71741.02534.3378
N42.49221.25573.71744.33781.0253
H51.88283.20811.02534.33785.0909
H63.20811.88284.33781.02535.0909

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 149.833 C1 N3 H5 110.862
C2 C1 N3 149.833 C2 N4 H6 110.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability