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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-186.510147
Energy at 298.15K 
HF Energy-185.743812
Nuclear repulsion energy89.022745
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)/aug-cc-pVTZ
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 3411 3309        
2 Ag 2036 1974        
3 Ag 1172 1137        
4 Ag 907 879        
5 Ag 325 315        
6 Au 934 906        
7 Au 240 233        
8 Bg 676 656        
9 Bu 3411 3309        
10 Bu 1694 1643        
11 Bu 1135 1101        
12 Bu 277 268        

Unscaled Zero Point Vibrational Energy (zpe) 8108.9 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7864.8 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)/aug-cc-pVTZ
ABC
8.12413 0.14184 0.13941

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.298 -0.587 0.000
C2 -0.298 0.587 0.000
N3 0.298 -1.841 0.000
N4 -0.298 1.841 0.000
H5 1.251 -2.216 0.000
H6 -1.251 2.216 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31741.25412.50101.88673.2027
C21.31742.50101.25413.20271.8867
N31.25412.50103.73091.02394.3429
N42.50101.25413.73094.34291.0239
H51.88673.20271.02394.34295.0891
H63.20271.88674.34291.02395.0891

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 153.099 C1 N3 H5 111.444
C2 C1 N3 153.099 C2 N4 H6 111.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability