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All results from a given calculation for HNCCNH (Ethenediimine)

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

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/aug-cc-pVTZ
 hartrees
Energy at 0K-186.579392
Energy at 298.15K 
HF Energy-185.746351
Nuclear repulsion energy89.450036
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/aug-cc-pVTZ
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 3425 3301        
2 Ag 2103 2027        
3 Ag 1172 1129        
4 Ag 921 888        
5 Ag 309 298        
6 Au 947 913        
7 Au 253 244        
8 Bg 674 650        
9 Bu 3424 3300        
10 Bu 1713 1651        
11 Bu 1141 1100        
12 Bu 280 270        

Unscaled Zero Point Vibrational Energy (zpe) 8181.5 cm-1
Scaled (by 0.9637) 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/aug-cc-pVTZ
ABC
8.75799 0.14248 0.14020

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.265 -0.595 0.000
C2 -0.265 0.595 0.000
N3 0.265 -1.843 0.000
N4 -0.265 1.843 0.000
H5 1.213 -2.221 0.000
H6 -1.213 2.221 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30301.24812.49561.88253.1808
C21.30302.49561.24813.18081.8825
N31.24812.49563.72481.02134.3251
N42.49561.24813.72484.32511.0213
H51.88253.18081.02134.32515.0621
H63.18081.88254.32511.02135.0621

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 156.042 C1 N3 H5 111.704
C2 C1 N3 156.042 C2 N4 H6 111.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability