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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-6965.106255
Energy at 298.15K 
HF Energy-6964.860108
Nuclear repulsion energy185.422678
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 MP4/3-21G
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' 3218 3121        
2 A' 3196 3099        
3 A' 3127 3033        
4 A' 1634 1585        
5 A' 1470 1426        
6 A' 1316 1277        
7 A' 1067 1034        
8 A' 532 515        
9 A' 313 304        
10 A" 1011 980        
11 A" 969 939        
12 A" 571 554        

Unscaled Zero Point Vibrational Energy (zpe) 9211.2 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8933.0 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 MP4/3-21G
ABC
1.76793 0.10186 0.09631

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.469 -1.514 0.000
C2 -0.449 -2.491 0.000
I3 0.000 0.596 0.000
H4 1.538 -1.712 0.000
H5 -1.519 -2.292 0.000
H6 -0.140 -3.537 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.34032.16111.08702.13482.1127
C21.34033.11882.13381.08831.0909
I32.16113.11882.77303.26304.1350
H41.08702.13382.77303.11132.4791
H52.13481.08833.26303.11131.8575
H62.11271.09094.13502.47911.8575

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 122.714 C1 C2 H6 120.340
C2 C1 I3 124.248 C2 C1 H4 122.725
I3 C1 H4 113.027 H5 C2 H6 116.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability