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

using model chemistry: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-6965.119791
Energy at 298.15K 
HF Energy-6964.860164
Nuclear repulsion energy185.519722
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=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' 3219 3151        
2 A' 3196 3128        
3 A' 3128 3062        
4 A' 1635 1600        
5 A' 1471 1440        
6 A' 1317 1289        
7 A' 1067 1044        
8 A' 532 521        
9 A' 314 307        
10 A" 1012 991        
11 A" 971 950        
12 A" 572 560        

Unscaled Zero Point Vibrational Energy (zpe) 9216.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 9021.1 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 MP4=FULL/3-21G
ABC
1.76910 0.10197 0.09641

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.469 -1.513 0.000
C2 -0.449 -2.490 0.000
I3 0.000 0.595 0.000
H4 1.537 -1.711 0.000
H5 -1.519 -2.291 0.000
H6 -0.140 -3.536 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.34002.15961.08692.13442.1126
C21.34003.11732.13301.08821.0907
I32.15963.11732.77213.26164.1334
H41.08692.13302.77213.11052.4784
H52.13441.08823.26163.11051.8570
H62.11261.09074.13342.47841.8570

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 122.705 C1 C2 H6 120.371
C2 C1 I3 124.255 C2 C1 H4 122.676
I3 C1 H4 113.070 H5 C2 H6 116.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability