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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-186.360787
Energy at 298.15K 
HF Energy-185.734513
Nuclear repulsion energy89.474772
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/TZVP
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 3451 3294 0.00      
2 Ag 2123 2027 0.00      
3 Ag 1198 1143 0.00      
4 Ag 933 890 0.00      
5 Ag 362 345 0.00      
6 Au 965 921 125.46      
7 Au 240 229 0.00      
8 Bg 680 649 0.00      
9 Bu 3452 3294 8.30      
10 Bu 1744 1664 145.33      
11 Bu 1167 1114 378.99      
12 Bu 286 273 7.30      

Unscaled Zero Point Vibrational Energy (zpe) 8299.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7921.4 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/TZVP
ABC
8.36585 0.14303 0.14063

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.282 -0.590 0.000
C2 -0.282 0.590 0.000
N3 0.282 -1.837 0.000
N4 -0.282 1.837 0.000
H5 1.237 -2.204 0.000
H6 -1.237 2.204 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30771.24722.49161.87493.1796
C21.30772.49161.24723.17961.8749
N31.24722.49163.71721.02264.3166
N42.49161.24723.71724.31661.0226
H51.87493.17961.02264.31665.0537
H63.17961.87494.31661.02265.0537

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.448 C1 N3 H5 111.001
C2 C1 N3 154.448 C2 N4 H6 111.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability