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

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-230.729358
Energy at 298.15K-230.735418
HF Energy-229.841882
Nuclear repulsion energy161.996182
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 CCSD=FULL/TZVP
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 3305 3132 9.03      
2 A 3304 3131 3.90      
3 A 3249 3079 9.54      
4 A 3214 3046 5.89      
5 A 3210 3042 0.78      
6 A 3197 3029 4.75      
7 A 1738 1646 86.68      
8 A 1717 1627 147.36      
9 A 1473 1396 0.82      
10 A 1456 1380 19.24      
11 A 1393 1320 48.90      
12 A 1360 1289 4.55      
13 A 1266 1199 260.15      
14 A 1157 1096 14.65      
15 A 1024 971 38.25      
16 A 992 940 13.45      
17 A 984 932 41.83      
18 A 899 852 16.80      
19 A 819 776 79.58      
20 A 810 768 21.35      
21 A 745 706 6.62      
22 A 718 680 1.33      
23 A 590 559 2.37      
24 A 468 443 4.16      
25 A 297 281 1.54      
26 A 190 180 7.59      
27 A 98 93 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 19836.0 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 18794.6 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 CCSD=FULL/TZVP
ABC
0.50195 0.10958 0.09485

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.037 -0.829 0.056
C2 1.283 -0.482 -0.018
C3 -0.923 0.179 0.354
C4 1.782 0.746 -0.146
C5 -2.111 0.243 -0.232
H6 1.904 -1.365 0.024
H7 -0.597 0.855 1.137
H8 2.854 0.867 -0.191
H9 1.167 1.628 -0.233
H10 -2.825 0.991 0.078
H11 -2.389 -0.456 -1.008

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.36741.37512.41512.35232.01402.07813.36082.75243.32922.6083
C21.36742.33291.33103.47721.08082.58002.07702.12424.36493.8034
C31.37512.33292.80891.32613.23831.08433.87722.61042.08592.0993
C42.41511.33102.80893.92672.12132.70561.07901.07964.61914.4257
C52.35233.47721.32613.92674.33262.13085.00403.55911.07931.0804
H62.01401.08083.23832.12134.33263.52492.43513.09395.28344.5079
H72.07812.58001.08432.70562.13083.52493.69752.36412.47013.0868
H83.36082.07703.87721.07905.00402.43513.69751.85115.68625.4684
H92.75242.12422.61041.07963.55913.09392.36411.85114.05464.1941
H103.32924.36492.08594.61911.07935.28342.47015.68624.05461.8605
H112.60833.80342.09934.42571.08044.50793.08685.46844.19411.8605

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 127.007 O1 C2 H6 110.148
O1 C3 C5 121.100 O1 C3 H7 114.827
C2 O1 C3 116.564 C2 C4 H8 118.666
C2 C4 H9 123.232 C3 C5 H10 119.909
C3 C5 H11 121.125 C4 C2 H6 122.837
C5 C3 H7 123.945 H8 C4 H9 118.083
H10 C5 H11 118.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability