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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-186.308738
Energy at 298.15K 
HF Energy-185.666145
Nuclear repulsion energy88.565939
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/6-31G*
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 3370 3272        
2 Ag 2011 1953        
3 Ag 1204 1169        
4 Ag 917 890        
5 Ag 355 344        
6 Au 939 912        
7 Au 241 234        
8 Bg 709 688        
9 Bu 3371 3272        
10 Bu 1716 1666        
11 Bu 1152 1118        
12 Bu 260 252        

Unscaled Zero Point Vibrational Energy (zpe) 8122.5 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 7884.5 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)=FULL/6-31G*
ABC
7.22814 0.14178 0.13905

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.344 -0.571 0.000
C2 -0.344 0.571 0.000
N3 0.344 -1.832 0.000
N4 -0.344 1.832 0.000
H5 1.306 -2.205 0.000
H6 -1.306 2.205 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.33291.26152.49961.89613.2289
C21.33292.49961.26153.22891.8961
N31.26152.49963.72861.03154.3612
N42.49961.26153.72864.36121.0315
H51.89613.22891.03154.36125.1250
H63.22891.89614.36121.03155.1250

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 148.934 C1 N3 H5 111.168
C2 C1 N3 148.934 C2 N4 H6 111.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability