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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(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 CCSD(T)/TZVP
 hartrees
Energy at 0K-186.394196
Energy at 298.15K 
HF Energy-185.730774
Nuclear repulsion energy89.013290
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)/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 3287        
2 Ag 1999 1924        
3 Ag 1178 1134        
4 Ag 907 873        
5 Ag 372 358        
6 Au 935 900        
7 Au 233 224        
8 Bg 687 661        
9 Bu 3416 3288        
10 Bu 1697 1633        
11 Bu 1135 1093        
12 Bu 283 272        

Unscaled Zero Point Vibrational Energy (zpe) 8128.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7823.6 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)/TZVP
ABC
7.47483 0.14282 0.14014

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.331 -0.574 0.000
C2 -0.331 0.574 0.000
N3 0.331 -1.829 0.000
N4 -0.331 1.829 0.000
H5 1.289 -2.193 0.000
H6 -1.289 2.193 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.32441.25502.49181.88173.2061
C21.32442.49181.25503.20611.8817
N31.25502.49183.71671.02534.3357
N42.49181.25503.71674.33571.0253
H51.88173.20611.02534.33575.0878
H63.20611.88174.33571.02535.0878

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 150.032 C1 N3 H5 110.817
C2 C1 N3 150.032 C2 N4 H6 110.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability