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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-186.589022
Energy at 298.15K 
HF Energy-185.741650
Nuclear repulsion energy89.269296
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/6-311+G(3df,2p)
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 3438 3438        
2 Ag 2085 2085        
3 Ag 1171 1171        
4 Ag 913 913        
5 Ag 292 292        
6 Au 943 943        
7 Au 244 244        
8 Bg 667 667        
9 Bu 3439 3439        
10 Bu 1708 1708        
11 Bu 1139 1139        
12 Bu 277 277        

Unscaled Zero Point Vibrational Energy (zpe) 8157.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8157.4 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/6-311+G(3df,2p)
ABC
8.69489 0.14195 0.13967

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.269 -0.596 0.000
C2 -0.269 0.596 0.000
N3 0.269 -1.846 0.000
N4 -0.269 1.846 0.000
H5 1.218 -2.227 0.000
H6 -1.218 2.227 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30701.25032.50021.88743.1903
C21.30702.50021.25033.19031.8874
N31.25032.50023.73091.02264.3360
N42.50021.25033.73094.33601.0226
H51.88743.19031.02264.33605.0767
H63.19031.88744.33601.02265.0767

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 155.711 C1 N3 H5 111.886
C2 C1 N3 155.711 C2 N4 H6 111.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability