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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-6965.104415
Energy at 298.15K 
HF Energy-6964.861087
Nuclear repulsion energy186.335389
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' 3261 3261 7.82      
2 A' 3243 3243 2.72      
3 A' 3171 3171 1.83      
4 A' 1687 1687 25.38      
5 A' 1501 1501 15.60      
6 A' 1340 1340 51.84      
7 A' 1084 1084 3.98      
8 A' 547 547 5.87      
9 A' 321 321 0.08      
10 A" 1036 1036 48.64      
11 A" 1001 1001 27.00      
12 A" 585 585 19.68      

Unscaled Zero Point Vibrational Energy (zpe) 9387.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9387.2 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
1.78857 0.10287 0.09727

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 0.466 -1.507 0.000
C2 -0.445 -2.478 0.000
I3 0.000 0.593 0.000
H4 1.530 -1.708 0.000
H5 -1.512 -2.281 0.000
H6 -0.140 -3.521 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.33112.15111.08312.12412.1029
C21.33113.10252.12041.08501.0875
I32.15113.10252.76283.24724.1162
H41.08312.12042.76283.09622.4652
H52.12411.08503.24723.09621.8502
H62.10291.08754.11622.46521.8502

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 122.752 C1 C2 H6 120.458
C2 C1 I3 124.290 C2 C1 H4 122.547
I3 C1 H4 113.163 H5 C2 H6 116.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability