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

using model chemistry: B3PW91/STO-3G

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 B3PW91/STO-3G
 hartrees
Energy at 0K-228.179621
Energy at 298.15K-228.185351
Nuclear repulsion energy161.062502
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 B3PW91/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 3595 3182 0.49      
2 A 3453 3056 3.34      
3 A 3431 3037 36.31      
4 A 1840 1628 27.66      
5 A 1563 1383 2.40      
6 A 1420 1257 0.68      
7 A 1206 1067 0.06      
8 A 1074 950 3.93      
9 A 935 827 10.46      
10 A 907 802 3.94      
11 A 746 660 1.28      
12 A 651 576 5.71      
13 A 257 228 0.14      
14 A 161 142 0.60      
15 B 3593 3179 3.16      
16 B 3451 3055 3.16      
17 B 3426 3032 31.88      
18 B 1829 1619 108.44      
19 B 1537 1360 39.69      
20 B 1418 1255 0.67      
21 B 1283 1136 141.02      
22 B 1062 940 16.82      
23 B 1024 906 4.32      
24 B 918 813 44.01      
25 B 683 605 2.89      
26 B 429 379 2.67      
27 B 157 139 4.85      

Unscaled Zero Point Vibrational Energy (zpe) 21023.9 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 18606.2 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 B3PW91/STO-3G
ABC
0.31051 0.14346 0.10390

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.154      
2 C 0.010      
3 C 0.010      
4 C -0.200      
5 C -0.200      
6 H 0.092      
7 H 0.092      
8 H 0.087      
9 H 0.088      
10 H 0.087      
11 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.494 0.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.166 -0.914 0.000
y -0.914 -25.019 0.000
z 0.000 0.000 -28.312
Traceless
 xyz
x -2.500 -0.914 0.000
y -0.914 3.720 0.000
z 0.000 0.000 -1.220
Polar
3z2-r2-2.440
x2-y2-4.147
xy-0.914
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.646 0.273 0.000
y 0.273 5.469 0.000
z 0.000 0.000 4.461


<r2> (average value of r2) Å2
<r2> 117.416
(<r2>)1/2 10.836

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-228.184104
Energy at 298.15K-228.189821
HF Energy-228.184104
Nuclear repulsion energy158.408934
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 B3PW91/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 3592 3179 1.32      
2 A 3592 3179 0.98      
3 A 3460 3062 2.08      
4 A 3448 3051 3.03      
5 A 3432 3037 46.19      
6 A 3421 3027 60.11      
7 A 1843 1631 139.46      
8 A 1835 1624 38.52      
9 A 1565 1385 8.44      
10 A 1543 1366 27.55      
11 A 1418 1255 7.10      
12 A 1392 1232 15.56      
13 A 1300 1151 156.97      
14 A 1178 1042 4.81      
15 A 1067 944 24.66      
16 A 1061 939 3.69      
17 A 1054 933 19.37      
18 A 925 818 23.30      
19 A 915 810 4.96      
20 A 903 799 32.44      
21 A 731 647 1.15      
22 A 692 613 1.57      
23 A 614 544 0.77      
24 A 446 395 0.58      
25 A 290 257 1.13      
26 A 199 176 5.27      
27 A 95 84 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 21003.8 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 18588.4 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 B3PW91/STO-3G
ABC
0.53117 0.10216 0.08765

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.066 -0.833 0.033
C2 1.310 -0.498 0.024
C3 -0.930 0.277 0.226
C4 1.890 0.701 -0.131
C5 -2.215 0.213 -0.145
H6 1.904 -1.421 0.131
H7 -0.502 1.146 0.754
H8 2.980 0.774 -0.121
H9 1.332 1.627 -0.279
H10 -2.896 1.038 0.077
H11 -2.622 -0.658 -0.665

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41561.42042.49092.39712.05802.15163.44712.84663.39372.6556
C21.41562.37841.34083.59971.10282.55352.10452.14664.47813.9948
C31.42042.37842.87371.33933.30511.10273.95622.68162.11402.1292
C42.49091.34082.87374.13392.13752.58971.09221.09164.80284.7425
C52.39713.59971.33934.13394.44012.14755.22503.82061.09271.0935
H62.05801.10283.30512.13754.44013.57332.45723.12795.39404.6586
H72.15162.55351.10272.58972.14753.57333.60962.15932.49043.1245
H83.44712.10453.95621.09225.22502.45723.60961.86215.88545.8077
H92.84662.14662.68161.09163.82063.12792.15931.86214.28384.5833
H103.39374.47812.11404.80281.09275.39402.49045.88544.28381.8717
H112.65563.99482.12924.74251.09354.65863.12455.80774.58331.8717

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 129.272 O1 C2 H6 108.974
O1 C3 C5 120.566 O1 C3 H7 116.458
C2 O1 C3 113.993 C2 C4 H8 119.410
C2 C4 H9 123.572 C3 C5 H10 120.410
C3 C5 H11 121.812 C4 C2 H6 121.716
C5 C3 H7 122.838 H8 C4 H9 117.016
H10 C5 H11 117.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.150      
2 C 0.008      
3 C 0.009      
4 C -0.205      
5 C -0.191      
6 H 0.093      
7 H 0.091      
8 H 0.087      
9 H 0.081      
10 H 0.087      
11 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.304 0.651 0.253 0.762
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.010 -1.138 0.372
y -1.138 -27.209 0.557
z 0.372 0.557 -29.314
Traceless
 xyz
x 2.251 -1.138 0.372
y -1.138 0.453 0.557
z 0.372 0.557 -2.705
Polar
3z2-r2-5.409
x2-y21.198
xy-1.138
xz0.372
yz0.557


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.527 0.259 0.390
y 0.259 3.775 0.172
z 0.390 0.172 1.187


<r2> (average value of r2) Å2
<r2> 133.849
(<r2>)1/2 11.569