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

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-230.527813
Energy at 298.15K-230.534195
HF Energy-229.778608
Nuclear repulsion energy158.458203
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3378 3172 3.09      
2 A1 3270 3071 3.32      
3 A1 3247 3050 18.88      
4 A1 1749 1643 1.12      
5 A1 1471 1381 0.56      
6 A1 1384 1300 5.20      
7 A1 1221 1147 18.46      
8 A1 876 822 4.04      
9 A1 523 491 0.17      
10 A1 233 219 0.01      
11 A2 955 897 0.00      
12 A2 810 761 0.00      
13 A2 704 661 0.00      
14 B1 965 906 78.45      
15 B1 813 764 117.35      
16 B1 670 630 8.95      
17 B1 43 40 1.68      
18 B2 3378 3172 1.08      
19 B2 3269 3070 0.03      
20 B2 3242 3045 8.92      
21 B2 1706 1603 420.00      
22 B2 1460 1371 80.56      
23 B2 1356 1273 12.55      
24 B2 1235 1160 448.20      
25 B2 1046 982 9.75      
26 B2 488 458 5.88      

Unscaled Zero Point Vibrational Energy (zpe) 19744.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18544.3 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/6-31+G**
ABC
1.15460 0.08345 0.07794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.337
C2 0.000 1.173 -0.379
C3 0.000 -1.173 -0.379
C4 0.000 2.357 0.237
C5 0.000 -2.357 0.237
H6 0.000 1.061 -1.457
H7 0.000 -1.061 -1.457
H8 0.000 3.258 -0.354
H9 0.000 2.430 1.313
H10 0.000 -3.258 -0.354
H11 0.000 -2.430 1.313

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37401.37402.35962.35962.08402.08403.33032.61863.33032.6186
C21.37402.34601.33503.58381.08392.48072.08492.10754.43083.9802
C31.37402.34603.58381.33502.48071.08394.43083.98022.08492.1075
C42.35961.33503.58384.71502.13313.81531.07721.07845.64634.9067
C52.35963.58381.33504.71503.81532.13315.64634.90671.07721.0784
H62.08401.08392.48072.13313.81532.12232.45783.08964.45744.4564
H72.08402.48071.08393.81532.13312.12234.45744.45642.45783.0896
H83.33032.08494.43081.07725.64632.45784.45741.86176.51555.9270
H92.61862.10753.98021.07844.90673.08964.45641.86175.92704.8596
H103.33034.43082.08495.64631.07724.45742.45786.51555.92701.8617
H112.61863.98022.10754.90671.07844.45643.08965.92704.85961.8617

picture of Vinyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C4 121.150 O1 C2 H6 115.460
O1 C3 C5 121.150 O1 C3 H7 115.460
C2 O1 C3 117.237 C2 C4 H8 119.229
C2 C4 H9 121.314 C3 C5 H10 119.229
C3 C5 H11 121.314 C4 C2 H6 123.391
C5 C3 H7 123.391 H8 C4 H9 119.457
H10 C5 H11 119.457
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-230.529640
Energy at 298.15K-230.535700
HF Energy-229.778884
Nuclear repulsion energy161.436152
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/6-31+G**
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 3373 3168 5.48      
2 A 3373 3168 1.50      
3 A 3300 3099 8.99      
4 A 3267 3069 2.87      
5 A 3266 3067 0.91      
6 A 3244 3047 8.15      
7 A 1724 1619 97.14      
8 A 1703 1599 149.49      
9 A 1472 1383 2.34      
10 A 1456 1367 28.19      
11 A 1382 1298 46.57      
12 A 1349 1267 5.32      
13 A 1261 1185 263.88      
14 A 1149 1079 14.86      
15 A 1022 960 39.85      
16 A 996 936 13.72      
17 A 983 923 52.14      
18 A 892 838 17.99      
19 A 857 805 52.06      
20 A 830 780 61.98      
21 A 743 698 6.90      
22 A 720 676 2.30      
23 A 584 548 2.49      
24 A 459 431 4.28      
25 A 295 277 1.50      
26 A 201 189 8.62      
27 A 99 93 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 20000.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18784.2 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/6-31+G**
ABC
0.50146 0.10865 0.09394

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.039 -0.830 0.056
C2 1.290 -0.488 -0.015
C3 -0.923 0.189 0.347
C4 1.791 0.747 -0.148
C5 -2.126 0.239 -0.227
H6 1.905 -1.374 0.034
H7 -0.580 0.883 1.106
H8 2.862 0.865 -0.185
H9 1.174 1.626 -0.243
H10 -2.831 0.993 0.082
H11 -2.412 -0.474 -0.985

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.37381.38012.42452.36162.01862.08143.36842.75573.33462.6155
C21.37382.34171.33943.49811.08002.57582.08112.12914.37963.8264
C31.38012.34172.81441.33403.24591.08403.88092.60962.08762.1050
C42.42451.33942.81443.95042.13202.68621.07781.07794.63444.4559
C52.36163.49811.33403.95044.34912.14025.02673.57971.07791.0787
H62.01861.08003.24592.13204.34913.52442.44513.10025.29464.5258
H72.08142.57581.08402.68622.14023.52443.67632.33452.47493.0931
H83.36842.08113.88091.07785.02672.44513.67631.85195.70045.4995
H92.75572.12912.60961.07793.57973.10022.33451.85194.06814.2215
H103.33464.37962.08764.63441.07795.29462.47495.70044.06811.8614
H112.61553.82642.10504.45591.07874.52583.09315.49954.22151.8614

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 126.654 O1 C2 H6 110.119
O1 C3 C5 120.939 O1 C3 H7 114.750
C2 O1 C3 116.493 C2 C4 H8 118.449
C2 C4 H9 123.109 C3 C5 H10 119.513
C3 C5 H11 121.136 C4 C2 H6 123.219
C5 C3 H7 124.207 H8 C4 H9 118.427
H10 C5 H11 119.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability