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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-186.502754
Energy at 298.15K 
HF Energy-185.739471
Nuclear repulsion energy88.827443
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-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 3408 3303        
2 Ag 2016 1954        
3 Ag 1163 1127        
4 Ag 894 866        
5 Ag 316 306        
6 Au 936 907        
7 Au 244 236        
8 Bg 691 670        
9 Bu 3409 3304        
10 Bu 1673 1621        
11 Bu 1119 1085        
12 Bu 282 274        

Unscaled Zero Point Vibrational Energy (zpe) 8074.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7826.1 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/cc-pVTZ
ABC
7.96650 0.14139 0.13892

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.304 -0.585 0.000
C2 -0.304 0.585 0.000
N3 0.304 -1.844 0.000
N4 -0.304 1.844 0.000
H5 1.260 -2.213 0.000
H6 -1.260 2.213 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31931.25872.50451.88733.2055
C21.31932.50451.25873.20551.8873
N31.25872.50453.73811.02434.3479
N42.50451.25873.73814.34791.0243
H51.88733.20551.02434.34795.0926
H63.20551.88734.34791.02435.0926

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 152.564 C1 N3 H5 111.103
C2 C1 N3 152.564 C2 N4 H6 111.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability