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)=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-186.555219
Energy at 298.15K 
HF Energy-185.743837
Nuclear repulsion energy89.431266
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-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 3422 3278        
2 Ag 2142 2052        
3 Ag 1180 1131        
4 Ag 922 883        
5 Ag 282 271        
6 Au 954 914        
7 Au 257 246        
8 Bg 669 640        
9 Bu 3422 3278        
10 Bu 1713 1641        
11 Bu 1157 1109        
12 Bu 287 275        

Unscaled Zero Point Vibrational Energy (zpe) 8202.9 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7858.4 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(T)=FULL/cc-pVTZ
ABC
9.16229 0.14187 0.13971

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.235 -0.604 0.000
C2 -0.235 0.604 0.000
N3 0.235 -1.854 0.000
N4 -0.235 1.854 0.000
H5 1.187 -2.224 0.000
H6 -1.187 2.224 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29621.24962.50211.87923.1656
C21.29622.50211.24963.16561.8792
N31.24962.50213.73691.02154.3187
N42.50211.24963.73694.31871.0215
H51.87923.16561.02154.31875.0423
H63.16561.87924.31871.02155.0423

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 158.738 C1 N3 H5 111.277
C2 C1 N3 158.738 C2 N4 H6 111.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability