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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-186.596144
Energy at 298.15K 
HF Energy-185.740286
Nuclear repulsion energy89.045372
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=FULL/6-311+G(3df,2p)
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 3432 3432        
2 Ag 2051 2051        
3 Ag 1156 1156        
4 Ag 901 901        
5 Ag 307 307        
6 Au 937 937        
7 Au 246 246        
8 Bg 683 683        
9 Bu 3432 3432        
10 Bu 1683 1683        
11 Bu 1115 1115        
12 Bu 278 278        

Unscaled Zero Point Vibrational Energy (zpe) 8110.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8110.1 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=FULL/6-311+G(3df,2p)
ABC
8.48308 0.14153 0.13920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.282 -0.592 0.000
C2 -0.282 0.592 0.000
N3 0.282 -1.846 0.000
N4 -0.282 1.846 0.000
H5 1.230 -2.232 0.000
H6 -1.230 2.232 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31081.25472.50241.89443.2028
C21.31082.50241.25473.20281.8944
N31.25472.50243.73561.02344.3494
N42.50241.25473.73564.34941.0234
H51.89443.20281.02344.34945.0966
H63.20281.89444.34941.02345.0966

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.528 C1 N3 H5 112.126
C2 C1 N3 154.528 C2 N4 H6 112.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability