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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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)=FULL/Def2TZVPP
 hartrees
Energy at 0K-186.578682
Energy at 298.15K 
HF Energy-185.749555
Nuclear repulsion energy89.228649
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)=FULL/Def2TZVPP
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 3420 3420        
2 Ag 2061 2061        
3 Ag 1177 1177        
4 Ag 912 912        
5 Ag 298 298        
6 Au 944 944        
7 Au 244 244        
8 Bg 668 668        
9 Bu 3420 3420        
10 Bu 1702 1702        
11 Bu 1143 1143        
12 Bu 277 277        

Unscaled Zero Point Vibrational Energy (zpe) 8132.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8132.9 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)=FULL/Def2TZVPP
ABC
8.48441 0.14201 0.13967

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.279 -0.593 0.000
C2 -0.279 0.593 0.000
N3 0.279 -1.844 0.000
N4 -0.279 1.844 0.000
H5 1.230 -2.218 0.000
H6 -1.230 2.218 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31091.25092.50031.88223.1899
C21.31092.50031.25093.18991.8822
N31.25092.50033.73021.02174.3327
N42.50031.25093.73024.33271.0217
H51.88223.18991.02174.33275.0713
H63.18991.88224.33271.02175.0713

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.848 C1 N3 H5 111.440
C2 C1 N3 154.848 C2 N4 H6 111.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability