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

Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-230.589226
Energy at 298.15K	-230.595262
HF Energy	-229.791086
Nuclear repulsion energy	160.287070

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 QCISD/aug-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	3286	3183	9.23
2	A	3285	3182	3.69
3	A	3234	3133	7.74
4	A	3195	3095	6.34
5	A	3186	3086	0.82
6	A	3175	3076	2.27
7	A	1713	1659	91.55
8	A	1692	1639	153.64
9	A	1439	1394	1.30
10	A	1422	1377	21.45
11	A	1355	1312	35.60
12	A	1324	1282	3.43
13	A	1234	1195	255.88
14	A	1128	1093	12.20
15	A	1002	971	48.94
16	A	980	949	11.01
17	A	968	938	47.40
18	A	890	862	40.26
19	A	878	850	12.59
20	A	856	829	44.02
21	A	732	710	7.72
22	A	708	686	2.63
23	A	578	560	2.61
24	A	455	441	3.83
25	A	294	285	1.31
26	A	192	186	7.36
27	A	91	89	0.85

Unscaled Zero Point Vibrational Energy (zpe) 19644.8 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 19029.9 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 QCISD/aug-cc-pVDZ

A	B	C
0.49115	0.10744	0.09283

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.840	0.057
C2	1.296	-0.489	-0.018
C3	-0.928	0.183	0.353
C4	1.799	0.755	-0.149
C5	-2.136	0.244	-0.231
H6	1.924	-1.382	0.027
H7	-0.586	0.878	1.128
H8	2.883	0.876	-0.192
H9	1.173	1.646	-0.233
H10	-2.847	1.011	0.085
H11	-2.432	-0.468	-1.005

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3807	1.3871	2.4414	2.3796	2.0356	2.0975	3.3970	2.7807	3.3643	2.6454
C2	1.3807		2.3517	1.3486	3.5159	1.0929	2.5931	2.1012	2.1498	4.4069	3.8560
C3	1.3871	2.3517		2.8310	1.3436	3.2690	1.0964	3.9117	2.6267	2.1075	2.1282
C4	2.4414	1.3486	2.8310		3.9694	2.1479	2.7087	1.0918	1.0923	4.6590	4.4868
C5	2.3796	3.5159	1.3436	3.9694		4.3816	2.1567	5.0596	3.5945	1.0922	1.0930
H6	2.0356	1.0929	3.2690	2.1479	4.3816		3.5532	2.4631	3.1309	5.3379	4.5687
H7	2.0975	2.5931	1.0964	2.7087	2.1567	3.5532		3.7124	2.3536	2.4930	3.1257
H8	3.3970	2.1012	3.9117	1.0918	5.0596	2.4631	3.7124		1.8760	5.7386	5.5427
H9	2.7807	2.1498	2.6267	1.0923	3.5945	3.1309	2.3536	1.8760		4.0825	4.2504
H10	3.3643	4.4069	2.1075	4.6590	1.0922	5.3379	2.4930	5.7386	4.0825		1.8843
H11	2.6454	3.8560	2.1282	4.4868	1.0930	4.5687	3.1257	5.5427	4.2504	1.8843

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	126.889		O1	C2	H6	110.218
O1	C3	C5	121.242		O1	C3	H7	114.745
C2	O1	C3	116.348		C2	C4	H8	118.480
C2	C4	H9	123.116		C3	C5	H10	119.464
C3	C5	H11	121.381		C4	C2	H6	122.886
C5	C3	H7	123.913		H8	C4	H9	118.393
H10	C5	H11	119.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability