return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-229.848978
Energy at 298.15K-229.854987
Nuclear repulsion energy160.734966
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 HF/6-311+G(3df,2p)
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 3399 3088 8.69      
2 A1 3328 3024 11.82      
3 A1 3303 3001 4.51      
4 A1 1874 1702 4.52      
5 A1 1563 1420 0.71      
6 A1 1471 1336 2.94      
7 A1 1320 1199 12.89      
8 A1 941 855 4.92      
9 A1 558 507 0.46      
10 A1 249 226 0.00      
11 A2 1083 984 0.00      
12 A2 1001 909 0.00      
13 A2 781 709 0.00      
14 A2 86 78 0.00      
15 B1 1093 993 33.87      
16 B1 1003 912 153.86      
17 B1 770 700 11.34      
18 B1 66 60 1.43      
19 B2 3398 3088 3.60      
20 B2 3316 3013 0.84      
21 B2 3299 2997 2.81      
22 B2 1820 1654 589.22      
23 B2 1548 1406 100.64      
24 B2 1444 1312 28.47      
25 B2 1318 1198 597.45      
26 B2 1126 1023 11.01      
27 B2 529 481 8.56      

Unscaled Zero Point Vibrational Energy (zpe) 20842.4 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18937.4 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 HF/6-311+G(3df,2p)
ABC
1.20713 0.08545 0.07980

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.314
C2 0.000 1.162 -0.366
C3 0.000 -1.162 -0.366
C4 0.000 2.327 0.236
C5 0.000 -2.327 0.236
H6 0.000 1.070 -1.437
H7 0.000 -1.070 -1.437
H8 0.000 3.223 -0.350
H9 0.000 2.409 1.306
H10 0.000 -3.223 -0.350
H11 0.000 -2.409 1.306

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.34601.34602.32822.32822.05192.05193.29042.60523.29042.6052
C21.34602.32321.31183.54011.07512.47502.06102.08584.38423.9426
C31.34602.32323.54011.31182.47501.07514.38423.94262.06102.0858
C42.32821.31183.54014.65392.09313.78631.07081.07255.58044.8553
C52.32823.54011.31184.65393.78632.09315.58044.85531.07081.0725
H62.05191.07512.47502.09313.78632.13912.41163.05234.42754.4299
H72.05192.47501.07513.78632.09312.13914.42754.42992.41163.0523
H83.29042.06104.38421.07085.58042.41164.42751.84516.44515.8702
H92.60522.08583.94261.07254.85533.05234.42991.84515.87024.8183
H103.29044.38422.06105.58041.07084.42752.41166.44515.87021.8451
H112.60523.94262.08584.85531.07254.42993.05235.87024.81831.8451

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 122.326 O1 C2 H6 115.433
O1 C3 C5 122.326 O1 C3 H7 115.433
C2 O1 C3 119.312 C2 C4 H8 119.437
C2 C4 H9 121.726 C3 C5 H10 119.437
C3 C5 H11 121.726 C4 C2 H6 122.240
C5 C3 H7 122.240 H8 C4 H9 118.838
H10 C5 H11 118.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.739      
2 C 0.291      
3 C 0.291      
4 C -0.324      
5 C -0.324      
6 H 0.129      
7 H 0.129      
8 H 0.139      
9 H 0.135      
10 H 0.139      
11 H 0.135      


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 -1.351 1.351
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.779 0.000 0.000
y 0.000 -28.193 0.000
z 0.000 0.000 -27.761
Traceless
 xyz
x -6.802 0.000 0.000
y 0.000 3.077 0.000
z 0.000 0.000 3.725
Polar
3z2-r27.450
x2-y2-6.586
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.913 0.000 0.000
y 0.000 12.402 0.000
z 0.000 0.000 7.002


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000