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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-185.073394
Energy at 298.15K 
HF Energy-184.620514
Nuclear repulsion energy88.035689
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3194 3126        
2 Ag 2076 2032        
3 Ag 1192 1167        
4 Ag 886 867        
5 Ag 289 283        
6 Au 954 934        
7 Au 267 261        
8 Bg 704 689        
9 Bu 3197 3130        
10 Bu 1649 1614        
11 Bu 1122 1098        
12 Bu 279 273        

Unscaled Zero Point Vibrational Energy (zpe) 7904.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7736.9 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=FULL/3-21G
ABC
9.19029 0.13770 0.13567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.245 -0.606 0.000
C2 -0.245 0.606 0.000
N3 0.245 -1.877 0.000
N4 -0.245 1.877 0.000
H5 1.193 -2.311 0.000
H6 -1.193 2.311 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30671.27152.53081.95173.2525
C21.30672.53081.27153.25251.9517
N31.27152.53083.78621.04314.4287
N42.53081.27153.78624.42871.0431
H51.95173.25251.04314.42875.2027
H63.25251.95174.42871.04315.2027

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 157.985 C1 N3 H5 114.604
C2 C1 N3 157.985 C2 N4 H6 114.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability