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

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-230.655487
Energy at 298.15K-230.661618
HF Energy-229.788095
Nuclear repulsion energy162.132226
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 CCD/6-31G(2df,p)
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 3328 3152 5.35      
2 A 3327 3151 1.41      
3 A 3260 3088 7.77      
4 A 3235 3064 3.41      
5 A 3231 3060 2.86      
6 A 3216 3047 5.05      
7 A 1757 1664 89.59      
8 A 1741 1649 131.12      
9 A 1470 1392 1.85      
10 A 1451 1375 24.13      
11 A 1394 1320 46.68      
12 A 1355 1283 2.95      
13 A 1279 1212 237.01      
14 A 1162 1101 13.62      
15 A 1036 981 38.62      
16 A 1029 975 2.62      
17 A 1017 964 30.02      
18 A 915 867 43.03      
19 A 904 857 11.79      
20 A 890 843 43.80      
21 A 759 719 4.63      
22 A 740 701 1.19      
23 A 595 564 2.60      
24 A 461 436 3.13      
25 A 297 282 1.59      
26 A 199 189 7.85      
27 A 93 88 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 20070.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19010.5 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 CCD/6-31G(2df,p)
ABC
0.51343 0.10900 0.09432

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.040 -0.821 0.051
C2 1.279 -0.483 -0.010
C3 -0.919 0.189 0.334
C4 1.795 0.734 -0.148
C5 -2.124 0.237 -0.217
H6 1.893 -1.373 0.054
H7 -0.569 0.897 1.079
H8 2.869 0.845 -0.175
H9 1.191 1.624 -0.254
H10 -2.824 1.001 0.088
H11 -2.431 -0.486 -0.960

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36271.36922.41392.35312.01002.07103.35992.75473.32842.6183
C21.36272.32451.32983.48471.08272.55102.07832.12324.36493.8300
C31.36922.32452.81031.32593.22921.08553.87842.61902.08582.1017
C42.41391.32982.81033.95122.11902.66861.08021.08044.63344.4736
C52.35313.48471.32593.95124.33632.12915.03043.59381.08031.0812
H62.01001.08273.22922.11904.33633.50222.43333.09315.28144.5295
H72.07102.55101.08552.66862.12913.50223.66032.32482.46603.0883
H83.35992.07833.87841.08025.03042.43333.66031.85205.70215.5213
H92.75472.12322.61901.08043.59383.09312.32481.85204.07824.2513
H103.32844.36492.08584.63341.08035.28142.46605.70214.07821.8608
H112.61833.83002.10174.47361.08124.52953.08835.52134.25131.8608

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 127.401 O1 C2 H6 110.033
O1 C3 C5 121.636 O1 C3 H7 114.576
C2 O1 C3 116.611 C2 C4 H8 118.807
C2 C4 H9 123.176 C3 C5 H10 119.844
C3 C5 H11 121.317 C4 C2 H6 122.559
C5 C3 H7 123.694 H8 C4 H9 118.006
H10 C5 H11 118.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability