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

Vibrational Frequencies calculated at CCSD=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-230.506049
Energy at 298.15K	-230.512096
HF Energy	-229.758953
Nuclear repulsion energy	161.212229

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/6-31G*

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	3300	3135	11.36
2	A	3300	3134	4.50
3	A	3243	3080	11.62
4	A	3215	3054	5.11
5	A	3212	3050	1.39
6	A	3195	3035	7.07
7	A	1755	1667	87.74
8	A	1740	1653	119.86
9	A	1479	1405	1.94
10	A	1461	1387	22.22
11	A	1393	1323	39.19
12	A	1358	1290	2.82
13	A	1278	1214	253.15
14	A	1163	1105	13.94
15	A	1033	981	37.28
16	A	1002	951	9.01
17	A	988	939	37.21
18	A	901	856	16.13
19	A	876	832	47.46
20	A	859	816	50.32
21	A	745	708	3.40
22	A	725	689	0.78
23	A	592	563	2.61
24	A	462	439	3.38
25	A	296	281	1.80
26	A	193	184	8.79
27	A	92	87	0.79

Unscaled Zero Point Vibrational Energy (zpe) 19928.0 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 18927.6 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/6-31G*

A	B	C
0.50744	0.10775	0.09337

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.824	0.050
C2	1.290	-0.487	-0.010
C3	-0.927	0.193	0.342
C4	1.804	0.738	-0.150
C5	-2.133	0.237	-0.221
H6	1.902	-1.382	0.059
H7	-0.583	0.894	1.102
H8	2.882	0.856	-0.175
H9	1.197	1.630	-0.262
H10	-2.848	0.994	0.083
H11	-2.431	-0.483	-0.977

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3737	1.3801	2.4249	2.3613	2.0210	2.0858	3.3786	2.7660	3.3446	2.6237
C2	1.3737		2.3455	1.3352	3.5046	1.0866	2.5786	2.0895	2.1336	4.3955	3.8441
C3	1.3801	2.3455		2.8283	1.3312	3.2501	1.0897	3.9012	2.6354	2.0970	2.1111
C4	2.4249	1.3352	2.8283		3.9694	2.1318	2.6995	1.0847	1.0850	4.6646	4.4842
C5	2.3613	3.5046	1.3312	3.9694		4.3562	2.1409	5.0533	3.6102	1.0850	1.0856
H6	2.0210	1.0866	3.2501	2.1318	4.3562		3.5271	2.4546	3.1097	5.3108	4.5444
H7	2.0858	2.5786	1.0897	2.6995	2.1409	3.5271		3.6928	2.3601	2.4854	3.1035
H8	3.3786	2.0895	3.9012	1.0847	5.0533	2.4546	3.6928		1.8558	5.7371	5.5373
H9	2.7660	2.1336	2.6354	1.0850	3.6102	3.1097	2.3601	1.8558		4.1091	4.2590
H10	3.3446	4.3955	2.0970	4.6646	1.0850	5.3108	2.4854	5.7371	4.1091		1.8655
H11	2.6237	3.8441	2.1111	4.4842	1.0856	4.5444	3.1035	5.5373	4.2590	1.8655

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.058		O1	C2	H6	109.909
O1	C3	C5	121.114		O1	C3	H7	114.732
C2	O1	C3	116.796		C2	C4	H8	119.058
C2	C4	H9	123.340		C3	C5	H10	120.090
C3	C5	H11	121.404		C4	C2	H6	123.028
C5	C3	H7	124.038		H8	C4	H9	117.588
H10	C5	H11	118.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability