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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-186.462169
Energy at 298.15K 
HF Energy-185.715002
Nuclear repulsion energy88.568014
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/6-311G**
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 3424 3293        
2 Ag 1993 1916        
3 Ag 1168 1123        
4 Ag 889 855        
5 Ag 327 315        
6 Au 937 900        
7 Au 243 233        
8 Bg 707 680        
9 Bu 3425 3293        
10 Bu 1675 1611        
11 Bu 1119 1076        
12 Bu 282 271        

Unscaled Zero Point Vibrational Energy (zpe) 8094.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 7783.2 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/6-311G**
ABC
7.47666 0.14121 0.13859

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.328 -0.578 0.000
C2 -0.328 0.578 0.000
N3 0.328 -1.841 0.000
N4 -0.328 1.841 0.000
H5 1.289 -2.201 0.000
H6 -1.289 2.201 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.33011.26222.50661.88613.2161
C21.33012.50661.26223.21611.8861
N31.26222.50663.73941.02674.3536
N42.50661.26223.73944.35361.0267
H51.88613.21611.02674.35365.1022
H63.21611.88614.35361.02675.1022

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 150.444 C1 N3 H5 110.561
C2 C1 N3 150.444 C2 N4 H6 110.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability