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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-6965.223310
Energy at 298.15K 
HF Energy-6964.927391
Nuclear repulsion energy186.563850
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 MP2/3-21G*
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' 3273 3114 2.16 69.16 0.58 0.74
2 A' 3243 3085 4.07 99.55 0.28 0.44
3 A' 3176 3022 0.45 125.40 0.20 0.34
4 A' 1640 1560 21.36 6.52 0.75 0.85
5 A' 1480 1408 19.44 11.48 0.47 0.64
6 A' 1325 1260 56.34 9.15 0.30 0.46
7 A' 1073 1021 6.57 4.45 0.67 0.80
8 A' 551 524 10.66 7.46 0.21 0.35
9 A' 315 300 0.13 6.91 0.41 0.58
10 A" 1011 962 52.62 0.36 0.75 0.86
11 A" 966 919 18.43 0.04 0.75 0.86
12 A" 567 539 17.86 10.89 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9310.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8856.6 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 MP2/3-21G*
ABC
1.73541 0.10365 0.09781

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.477 -1.507 0.000
C2 -0.455 -2.466 0.000
I3 0.000 0.591 0.000
H4 1.544 -1.695 0.000
H5 -1.518 -2.253 0.000
H6 -0.158 -3.512 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.33772.15071.08382.13012.1035
C21.33773.09042.14301.08421.0873
I32.15073.09042.75823.22344.1057
H41.08382.14302.75823.11282.4899
H52.13011.08423.22343.11281.8535
H62.10351.08734.10572.48991.8535

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 122.821 C1 C2 H6 119.973
C2 C1 I3 123.024 C2 C1 H4 124.166
I3 C1 H4 112.809 H5 C2 H6 117.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability