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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)/6-31G**

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**
 hartrees
Energy at 0K-186.312430
Energy at 298.15K 
HF Energy-185.673543
Nuclear repulsion energy88.543685
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**
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 3460 3282        
2 Ag 1986 1884        
3 Ag 1195 1134        
4 Ag 909 863        
5 Ag 366 347        
6 Au 938 890        
7 Au 237 225        
8 Bg 713 676        
9 Bu 3461 3283        
10 Bu 1708 1620        
11 Bu 1139 1080        
12 Bu 285 270        

Unscaled Zero Point Vibrational Energy (zpe) 8198.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7776.5 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**
ABC
6.98321 0.14202 0.13919

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.182 -0.645 0.000
C2 -0.182 0.645 0.000
N3 -0.182 -1.854 0.000
N4 0.182 1.854 0.000
H5 0.631 -2.479 0.000
H6 -0.631 2.479 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.33961.26232.49841.88873.2278
C21.33962.49841.26233.22781.8887
N31.26232.49843.72511.02544.3561
N42.49841.26233.72514.35611.0254
H51.88873.22781.02544.35615.1164
H63.22781.88874.35611.02545.1164

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 147.549 C1 N3 H5 110.867
C2 C1 N3 147.549 C2 N4 H6 110.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability