return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD(T)/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)/cc-pVTZ
 hartrees
Energy at 0K-186.496011
Energy at 298.15K 
HF Energy-185.740967
Nuclear repulsion energy89.040424
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3414 3328        
2 Ag 2049 1997        
3 Ag 1179 1150        
4 Ag 907 884        
5 Ag 300 293        
6 Au 942 918        
7 Au 244 238        
8 Bg 677 660        
9 Bu 3415 3329        
10 Bu 1697 1655        
11 Bu 1143 1114        
12 Bu 281 274        

Unscaled Zero Point Vibrational Energy (zpe) 8123.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 7919.0 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)/cc-pVTZ
ABC
8.17645 0.14178 0.13936

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.292 -0.590 0.000
C2 -0.292 0.590 0.000
N3 0.292 -1.844 0.000
N4 -0.292 1.844 0.000
H5 1.248 -2.210 0.000
H6 -1.248 2.210 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31561.25432.50241.88143.1949
C21.31562.50241.25433.19491.8814
N31.25432.50243.73351.02354.3364
N42.50241.25433.73354.33641.0235
H51.88143.19491.02354.33645.0758
H63.19491.88144.33641.02355.0758

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 153.658 C1 N3 H5 110.970
C2 C1 N3 153.658 C2 N4 H6 110.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability