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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at MP2=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-227.139667
Energy at 298.15K-227.145414
HF Energy-226.850261
Nuclear repulsion energy157.929838
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 3637 3233 0.10      
2 A 3636 3232 0.28      
3 A 3507 3117 0.14      
4 A 3489 3101 0.85      
5 A 3475 3089 25.64      
6 A 3464 3079 28.74      
7 A 1812 1610 116.57      
8 A 1799 1599 7.70      
9 A 1597 1420 10.57      
10 A 1575 1400 47.47      
11 A 1435 1275 2.68      
12 A 1416 1259 11.70      
13 A 1325 1178 105.05      
14 A 1195 1062 4.39      
15 A 1097 976 11.59      
16 A 1087 966 16.07      
17 A 1076 956 8.97      
18 A 932 829 3.10      
19 A 922 820 16.32      
20 A 903 802 20.61      
21 A 747 664 0.91      
22 A 706 627 1.42      
23 A 613 545 1.04      
24 A 449 399 0.94      
25 A 307 273 1.23      
26 A 186 166 4.71      
27 A 87 77 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 21235.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18876.4 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
0.50465 0.10303 0.08821

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.061 -0.858 0.049
C2 1.309 -0.497 0.010
C3 -0.925 0.253 0.268
C4 1.869 0.726 -0.142
C5 -2.202 0.230 -0.175
H6 1.935 -1.404 0.088
H7 -0.530 1.088 0.876
H8 2.961 0.815 -0.160
H9 1.286 1.645 -0.255
H10 -2.887 1.049 0.068
H11 -2.584 -0.607 -0.772

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41721.42412.50422.41122.07032.16553.46012.85863.40912.6650
C21.41722.37031.35383.58951.10512.57702.11612.15864.47203.9723
C31.42412.37032.86331.35173.31051.10583.94922.66412.12692.1389
C42.50421.35382.86334.10112.14312.63081.09531.09464.77204.6912
C52.41123.58951.35174.10114.45562.15365.19543.76461.09571.0966
H62.07031.10513.31052.14314.45563.59252.45643.13625.41054.6691
H72.16552.57701.10582.63082.15363.59253.65092.21002.49253.1322
H83.46012.11613.94921.09535.19542.45643.65091.87215.85705.7570
H92.85862.15862.66411.09463.76463.13622.21001.87214.22764.5075
H103.40914.47202.12694.77201.09575.41052.49255.85704.22761.8816
H112.66503.97232.13894.69121.09664.66913.13225.75704.50751.8816

picture of Vinyl ether state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 129.293 O1 C2 H6 109.711
O1 C3 C5 120.579 O1 C3 H7 117.174
C2 O1 C3 113.065 C2 C4 H8 119.177
C2 C4 H9 123.332 C3 C5 H10 120.332
C3 C5 H11 121.421 C4 C2 H6 120.959
C5 C3 H7 122.084 H8 C4 H9 117.491
H10 C5 H11 118.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability