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: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-186.322213
Energy at 298.15K 
HF Energy-185.684208
Nuclear repulsion energy87.884207
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 MP4/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 3397 3284        
2 Ag 1949 1884        
3 Ag 1165 1127        
4 Ag 888 859        
5 Ag 361 349        
6 Au 918 888        
7 Au 236 228        
8 Bg 715 691        
9 Bu 3398 3285        
10 Bu 1675 1619        
11 Bu 1108 1072        
12 Bu 286 276        

Unscaled Zero Point Vibrational Energy (zpe) 8047.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 7780.9 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 MP4/cc-pVDZ
ABC
6.73558 0.14007 0.13721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.184 -0.651 0.000
C2 -0.184 0.651 0.000
N3 -0.184 -1.867 0.000
N4 0.184 1.867 0.000
H5 0.645 -2.487 0.000
H6 -0.645 2.487 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.35291.27092.51781.89303.2456
C21.35292.51781.27093.24561.8930
N31.27092.51783.75211.03574.3782
N42.51781.27093.75214.37821.0357
H51.89303.24561.03574.37825.1385
H63.24561.89304.37821.03575.1385

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 147.298 C1 N3 H5 109.898
C2 C1 N3 147.298 C2 N4 H6 109.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability