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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-6927.328704
Energy at 298.15K 
HF Energy-6927.191329
Nuclear repulsion energy188.410389
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3609 3208 0.39 43.58 0.70 0.82
2 A' 3500 3111 2.30 55.95 0.24 0.39
3 A' 3452 3069 12.53 40.83 0.17 0.30
4 A' 1754 1559 10.15 15.90 0.69 0.82
5 A' 1553 1381 25.44 6.34 0.61 0.76
6 A' 1412 1255 31.68 8.66 0.51 0.68
7 A' 1113 989 3.20 4.98 0.73 0.85
8 A' 629 559 8.46 8.52 0.33 0.49
9 A' 337 299 0.35 4.47 0.52 0.69
10 A" 1111 987 9.55 0.46 0.75 0.86
11 A" 985 875 10.66 0.01 0.75 0.86
12 A" 593 527 1.21 3.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10023.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8910.0 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 MP2=FULL/STO-3G
ABC
1.77482 0.10543 0.09952

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.465 -1.463 0.000
C2 -0.447 -2.458 0.000
I3 0.000 0.585 0.000
H4 1.541 -1.704 0.000
H5 -1.530 -2.273 0.000
H6 -0.124 -3.509 0.000

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6
C11.35012.09991.10212.15362.1296
C21.35013.07562.12601.09871.0996
I32.09993.07562.75903.24174.0960
H41.10212.12602.75903.12312.4558
H52.15361.09873.24173.12311.8720
H62.12961.09964.09602.45581.8720

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 122.815 C1 C2 H6 120.420
C2 C1 I3 124.690 C2 C1 H4 119.872
I3 C1 H4 115.438 H5 C2 H6 116.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability