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

using model chemistry: MP3=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-6965.262018
Energy at 298.15K 
HF Energy-6964.927646
Nuclear repulsion energy186.561103
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 MP3=FULL/3-21G*
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' 3258 3258 4.97      
2 A' 3240 3240 2.58      
3 A' 3167 3167 0.91      
4 A' 1676 1676 23.76      
5 A' 1489 1489 15.49      
6 A' 1327 1327 54.59      
7 A' 1075 1075 5.41      
8 A' 550 550 9.08      
9 A' 316 316 0.09      
10 A" 1008 1008 50.21      
11 A" 973 973 18.62      
12 A" 565 565 17.78      

Unscaled Zero Point Vibrational Energy (zpe) 9321.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9321.2 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 MP3=FULL/3-21G*
ABC
1.74349 0.10362 0.09780

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.475 -1.509 0.000
C2 -0.453 -2.465 0.000
I3 0.000 0.591 0.000
H4 1.543 -1.696 0.000
H5 -1.517 -2.253 0.000
H6 -0.161 -3.513 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.33242.15301.08342.12662.1024
C21.33243.08912.13851.08511.0880
I32.15303.08912.75843.22274.1069
H41.08342.13852.75843.10982.4905
H52.12661.08513.22273.10981.8515
H62.10241.08804.10692.49051.8515

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 122.873 C1 C2 H6 120.266
C2 C1 I3 123.084 C2 C1 H4 124.226
I3 C1 H4 112.690 H5 C2 H6 116.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability