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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-186.292755
Energy at 298.15K 
HF Energy-185.665027
Nuclear repulsion energy88.466160
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 3371 3243        
2 Ag 1984 1909        
3 Ag 1207 1162        
4 Ag 909 874        
5 Ag 361 348        
6 Au 935 900        
7 Au 238 229        
8 Bg 714 687        
9 Bu 3373 3246        
10 Bu 1707 1643        
11 Bu 1138 1095        
12 Bu 304 292        

Unscaled Zero Point Vibrational Energy (zpe) 8121.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7813.5 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
6.96822 0.14187 0.13904

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 0.181 -0.645 0.000
C2 -0.181 0.645 0.000
N3 -0.181 -1.854 0.000
N4 0.181 1.854 0.000
H5 0.634 -2.487 0.000
H6 -0.634 2.487 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.33941.26282.49881.89663.2356
C21.33942.49881.26283.23561.8966
N31.26282.49883.72611.03164.3643
N42.49881.26283.72614.36431.0316
H51.89663.23561.03164.36435.1321
H63.23561.89664.36431.03165.1321

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 147.584 C1 N3 H5 111.111
C2 C1 N3 147.584 C2 N4 H6 111.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability