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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-186.327948
Energy at 298.15K 
HF Energy-185.685987
Nuclear repulsion energy88.102678
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/cc-pVDZ
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 3394 3269        
2 Ag 1978 1906        
3 Ag 1179 1135        
4 Ag 899 866        
5 Ag 341 329        
6 Au 922 888        
7 Au 234 225        
8 Bg 698 672        
9 Bu 3395 3270        
10 Bu 1696 1633        
11 Bu 1132 1091        
12 Bu 281 270        

Unscaled Zero Point Vibrational Energy (zpe) 8074.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7777.7 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/cc-pVDZ
ABC
6.93511 0.14042 0.13763

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.353 -0.574 0.000
C2 -0.353 0.574 0.000
N3 0.353 -1.840 0.000
N4 -0.353 1.840 0.000
H5 1.327 -2.190 0.000
H6 -1.327 2.190 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.34791.26652.51561.88723.2350
C21.34792.51561.26653.23501.8872
N31.26652.51563.74811.03504.3671
N42.51561.26653.74814.36711.0350
H51.88723.23501.03504.36715.1222
H63.23501.88724.36711.03505.1222

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 148.388 C1 N3 H5 109.757
C2 C1 N3 148.388 C2 N4 H6 109.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability