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

Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-230.555962
Energy at 298.15K	-230.562022
HF Energy	-229.778998
Nuclear repulsion energy	160.723812

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/cc-pVDZ

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	3308	3308	5.62
2	A	3307	3307	5.97
3	A	3245	3245	10.98
4	A	3212	3212	5.66
5	A	3206	3206	1.45
6	A	3193	3193	5.06
7	A	1740	1740	88.59
8	A	1723	1723	147.50
9	A	1448	1448	1.96
10	A	1430	1430	31.10
11	A	1366	1366	47.56
12	A	1329	1329	3.09
13	A	1260	1260	254.30
14	A	1146	1146	13.71
15	A	1020	1020	36.25
16	A	1001	1001	7.21
17	A	988	988	36.47
18	A	897	897	20.32
19	A	878	878	32.32
20	A	853	853	45.55
21	A	740	740	4.30
22	A	718	718	0.89
23	A	587	587	2.59
24	A	456	456	3.30
25	A	292	292	1.54
26	A	196	196	8.10
27	A	91	91	0.57

Unscaled Zero Point Vibrational Energy (zpe) 19814.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19814.1 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/cc-pVDZ

A	B	C
0.50229	0.10740	0.09287

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.829	0.056
C2	1.286	-0.489	-0.012
C3	-0.923	0.192	0.339
C4	1.809	0.742	-0.150
C5	-2.140	0.239	-0.221
H6	1.908	-1.388	0.046
H7	-0.574	0.911	1.090
H8	2.896	0.847	-0.183
H9	1.199	1.643	-0.251
H10	-2.848	1.013	0.086
H11	-2.445	-0.496	-0.971

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3716	1.3783	2.4364	2.3717	2.0272	2.0935	3.3909	2.7825	3.3576	2.6357
C2	1.3716		2.3379	1.3453	3.5091	1.0939	2.5758	2.1001	2.1475	4.3997	3.8527
C3	1.3783	2.3379		2.8297	1.3409	3.2545	1.0976	3.9102	2.6372	2.1083	2.1229
C4	2.4364	1.3453	2.8297		3.9822	2.1412	2.6917	1.0926	1.0929	4.6712	4.5068
C5	2.3717	3.5091	1.3409	3.9822		4.3707	2.1508	5.0734	3.6220	1.0926	1.0936
H6	2.0272	1.0939	3.2545	2.1412	4.3707		3.5403	2.4549	3.1266	5.3274	4.5582
H7	2.0935	2.5758	1.0976	2.6917	2.1508	3.5403		3.6968	2.3399	2.4884	3.1198
H8	3.3909	2.1001	3.9102	1.0926	5.0734	2.4549	3.6968		1.8762	5.7531	5.5643
H9	2.7825	2.1475	2.6372	1.0929	3.6220	3.1266	2.3399	1.8762		4.1092	4.2862
H10	3.3576	4.3997	2.1083	4.6712	1.0926	5.3274	2.4884	5.7531	4.1092		1.8858
H11	2.6357	3.8527	2.1229	4.5068	1.0936	4.5582	3.1198	5.5643	4.2862	1.8858

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	127.468		O1	C2	H6	110.102
O1	C3	C5	121.431		O1	C3	H7	114.996
C2	O1	C3	116.463		C2	C4	H8	118.580
C2	C4	H9	123.127		C3	C5	H10	119.729
C3	C5	H11	121.052		C4	C2	H6	122.422
C5	C3	H7	123.475		H8	C4	H9	118.281
H10	C5	H11	119.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability