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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-186.448524
Energy at 298.15K 
HF Energy-185.745118
Nuclear repulsion energy89.652015
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 CCD/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 3462 3233 0.00      
2 Ag 2213 2067 0.00      
3 Ag 1201 1121 0.00      
4 Ag 938 876 0.00      
5 Ag 280 261 0.00      
6 Au 976 912 122.29      
7 Au 250 234 0.13      
8 Bg 660 616 0.00      
9 Bu 3463 3234 15.24      
10 Bu 1761 1644 134.29      
11 Bu 1183 1104 356.50      
12 Bu 290 271 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 8338.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7785.4 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 CCD/cc-pVTZ
ABC
9.44042 0.14220 0.14009

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.218 -0.610 0.000
C2 -0.218 0.610 0.000
N3 0.218 -1.854 0.000
N4 -0.218 1.854 0.000
H5 1.169 -2.223 0.000
H6 -1.169 2.223 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29511.24392.50161.87293.1544
C21.29512.50161.24393.15441.8729
N31.24392.50163.73271.02014.3064
N42.50161.24393.73274.30641.0201
H51.87293.15441.02014.30645.0238
H63.15441.87294.30641.02015.0238

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 160.298 C1 N3 H5 111.250
C2 C1 N3 160.298 C2 N4 H6 111.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability