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

using model chemistry: TPSSh/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-231.295340
Energy at 298.15K-231.301132
HF Energy-231.295340
Nuclear repulsion energy158.879642
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 TPSSh/cc-pVTZ
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 3259 3156 6.91      
2 A1 3168 3067 0.78      
3 A1 3141 3042 26.32      
4 A1 1730 1676 4.12      
5 A1 1442 1396 0.53      
6 A1 1356 1313 4.41      
7 A1 1206 1167 15.48      
8 A1 860 832 3.64      
9 A1 516 500 0.34      
10 A1 227 219 0.01      
11 A2 968 937 0.00      
12 A2 856 829 0.00      
13 A2 717 695 0.00      
14 A2 121 117 0.00      
15 B1 980 949 48.21      
16 B1 860 833 99.54      
17 B1 689 667 8.84      
18 B1 90 87 1.26      
19 B2 3259 3156 1.70      
20 B2 3167 3067 0.05      
21 B2 3136 3037 4.09      
22 B2 1678 1625 439.72      
23 B2 1429 1384 66.17      
24 B2 1332 1290 11.22      
25 B2 1208 1170 455.41      
26 B2 1031 998 10.00      
27 B2 482 467 7.79      

Unscaled Zero Point Vibrational Energy (zpe) 19453.2 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 18836.5 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 TPSSh/cc-pVTZ
ABC
1.17464 0.08372 0.07815

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.352
C2 0.000 1.179 -0.389
C3 0.000 -1.179 -0.389
C4 0.000 2.367 0.236
C5 0.000 -2.367 0.236
H6 0.000 1.102 -1.447
H7 0.000 -1.102 -1.447
H8 0.000 3.256 -0.343
H9 0.000 2.424 1.300
H10 0.000 -3.256 -0.343
H11 0.000 -2.424 1.300

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.39291.39292.36952.36952.10982.10983.32942.60303.32942.6030
C21.39292.35831.34233.60061.06052.51442.07742.09894.43543.9798
C31.39292.35833.60061.34232.51441.06054.43543.97982.07742.0989
C42.36951.34233.60064.73342.10553.85561.06131.06575.65254.9076
C52.36953.60061.34234.73343.85562.10555.65254.90761.06131.0657
H62.10981.06052.51442.10553.85562.20392.42053.04904.49574.4701
H72.10982.51441.06053.85562.10552.20394.49574.47012.42053.0490
H83.32942.07744.43541.06135.65252.42054.49571.84196.51205.9131
H92.60302.09893.97981.06574.90763.04904.47011.84195.91314.8482
H103.32944.43542.07745.65251.06134.49572.42056.51205.91311.8419
H112.60303.97982.09894.90761.06574.47013.04905.91314.84821.8419

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 120.056 O1 C2 H6 117.988
O1 C3 C5 120.056 O1 C3 H7 117.988
C2 O1 C3 115.677 C2 C4 H8 119.139
C2 C4 H9 120.871 C3 C5 H10 119.139
C3 C5 H11 120.871 C4 C2 H6 121.956
C5 C3 H7 121.956 H8 C4 H9 119.990
H10 C5 H11 119.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.155      
2 C 0.068      
3 C 0.068      
4 C -0.263      
5 C -0.263      
6 H 0.067      
7 H 0.067      
8 H 0.103      
9 H 0.102      
10 H 0.103      
11 H 0.102      


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 -1.225 1.225
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.498 0.000 0.000
y 0.000 13.411 0.000
z 0.000 0.000 6.940


<r2> (average value of r2) Å2
<r2> 147.895
(<r2>)1/2 12.161