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All results from a given calculation for C2H3I (Vinyl iodide)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.050383
HF Energy0.050383
Nuclear repulsion energy46.297243
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 PM6
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2770 2942 147.82      
2 A' 2740 2911 138.21      
3 A' 2703 2872 58.32      
4 A' 1777 1888 37.54      
5 A' 1307 1389 15.40      
6 A' 1151 1222 54.16      
7 A' 967 1027 20.99      
8 A' 528 561 18.81      
9 A' 274 292 1.84      
10 A" 1051 1117 71.68      
11 A" 922 979 38.12      
12 A" 493 524 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 8340.7 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 8861.1 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 PM6
ABC
1.76528 0.10700 0.10089

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.472 -1.478 0.000
C2 -0.445 -2.427 0.000
I3 0.000 0.581 0.000
H4 1.544 -1.631 0.000
H5 -1.515 -2.253 0.000
H6 -0.191 -3.484 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.31992.11201.08292.13362.1136
C21.31993.04062.14231.08441.0877
I32.11203.04062.69783.21424.0700
H41.08292.14232.69783.12222.5386
H52.13361.08443.21423.12221.8083
H62.11361.08774.07002.53861.8083

picture of Vinyl iodide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 124.812 C1 C2 H6 122.473
C2 C1 I3 123.071 C2 C1 H4 125.858
I3 C1 H4 111.071 H5 C2 H6 112.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability