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

using model chemistry: BLYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-231.139068
Energy at 298.15K-231.144767
Nuclear repulsion energy156.849863
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 BLYP/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3195 3189 6.53      
2 A1 3099 3093 1.18      
3 A1 3082 3076 22.87      
4 A1 1663 1660 2.44      
5 A1 1385 1382 0.46      
6 A1 1307 1304 4.45      
7 A1 1151 1148 11.66      
8 A1 827 826 3.92      
9 A1 502 501 0.20      
10 A1 224 224 0.00      
11 A2 926 924 0.00      
12 A2 836 834 0.00      
13 A2 690 689 0.00      
14 A2 132 132 0.00      
15 B1 928 927 55.98      
16 B1 839 837 94.50      
17 B1 657 656 12.02      
18 B1 92 92 1.10      
19 B2 3196 3190 1.39      
20 B2 3099 3093 0.13      
21 B2 3076 3070 4.80      
22 B2 1613 1610 431.73      
23 B2 1372 1369 53.39      
24 B2 1286 1284 12.20      
25 B2 1147 1145 435.09      
26 B2 994 992 16.21      
27 B2 475 474 8.15      

Unscaled Zero Point Vibrational Energy (zpe) 18896.6 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 18860.7 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 BLYP/aug-cc-pVDZ
ABC
1.13833 0.08167 0.07620

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.337
C2 0.000 1.187 -0.379
C3 0.000 -1.187 -0.379
C4 0.000 2.381 0.239
C5 0.000 -2.381 0.239
H6 0.000 1.072 -1.472
H7 0.000 -1.072 -1.472
H8 0.000 3.295 -0.363
H9 0.000 2.469 1.330
H10 0.000 -3.295 -0.363
H11 0.000 -2.469 1.330

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.38581.38582.38342.38342.10242.10243.36832.66193.36832.6619
C21.38582.37381.34473.62141.09962.50932.10802.13684.48184.0361
C31.38582.37383.62141.34472.50931.09964.48184.03612.10802.1368
C42.38341.34473.62144.76292.15483.85361.09361.09515.70814.9722
C52.38343.62141.34474.76293.85362.15485.70814.97221.09361.0951
H62.10241.09962.50932.15483.85362.14312.48483.13184.50524.5159
H72.10242.50931.09963.85362.15482.14314.50524.51592.48483.1318
H83.36832.10804.48181.09365.70812.48484.50521.88356.58976.0078
H92.66192.13684.03611.09514.97223.13184.51591.88356.00784.9389
H103.36834.48182.10805.70811.09364.50522.48486.58976.00781.8835
H112.66194.03612.13684.97221.09514.51593.13186.00784.93891.8835

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 121.589 O1 C2 H6 115.054
O1 C3 C5 121.589 O1 C3 H7 115.054
C2 O1 C3 117.846 C2 C4 H8 119.306
C2 C4 H9 121.944 C3 C5 H10 119.306
C3 C5 H11 121.944 C4 C2 H6 123.357
C5 C3 H7 123.357 H8 C4 H9 118.750
H10 C5 H11 118.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.447      
2 C 1.236      
3 C 1.236      
4 C 1.066      
5 C 1.066      
6 H -0.844      
7 H -0.844      
8 H -0.522      
9 H -0.712      
10 H -0.522      
11 H -0.712      


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 -1.157 1.157
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.827 0.000 0.000
y 0.000 -29.013 0.000
z 0.000 0.000 -28.652
Traceless
 xyz
x -5.995 0.000 0.000
y 0.000 2.727 0.000
z 0.000 0.000 3.269
Polar
3z2-r26.537
x2-y2-5.815
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.420 0.000 0.000
y 0.000 15.161 0.000
z 0.000 0.000 7.973


<r2> (average value of r2) Å2
<r2> 151.870
(<r2>)1/2 12.324