CCCBDB calculation results Page

using model chemistry: CCD/6-31G

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at CCD/6-31G

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

Geometric Data calculated at CCD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-230.179849
Energy at 298.15K	-230.185772
HF Energy	-229.660666
Nuclear repulsion energy	158.231565

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3119	14.45
2	A	3250	3119	14.33
3	A	3213	3083	8.81
4	A	3169	3041	6.98
5	A	3162	3034	1.22
6	A	3146	3019	6.90
7	A	1716	1646	71.81
8	A	1697	1628	55.06
9	A	1480	1420	3.23
10	A	1467	1408	11.78
11	A	1374	1318	6.94
12	A	1354	1300	2.65
13	A	1227	1177	199.91
14	A	1134	1088	8.69
15	A	1006	965	58.81
16	A	978	939	11.10
17	A	967	928	47.53
18	A	896	860	59.88
19	A	890	854	42.58
20	A	846	811	12.98
21	A	725	695	2.98
22	A	696	668	0.74
23	A	578	555	2.88
24	A	446	428	4.90
25	A	273	262	2.19
26	A	172	165	10.40
27	A	84	80	1.34

Unscaled Zero Point Vibrational Energy (zpe) 19598.1 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 18804.4 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 CCD/6-31G

A	B	C
0.49543	0.10273	0.08950

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

Geometric Data calculated at CCD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.829	0.057
C2	1.332	-0.494	-0.011
C3	-0.967	0.206	0.357
C4	1.848	0.743	-0.153
C5	-2.174	0.232	-0.234
H6	1.931	-1.402	0.056
H7	-0.639	0.905	1.131
H8	2.929	0.877	-0.189
H9	1.236	1.640	-0.254
H10	-2.917	0.976	0.054
H11	-2.446	-0.492	-1.003

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4150	1.4206	2.4659	2.4003	2.0531	2.1259	3.4330	2.7968	3.3959	2.6502
C2	1.4150		2.4317	1.3477	3.5879	1.0892	2.6742	2.1115	2.1503	4.4974	3.9068
C3	1.4206	2.4317		2.9105	1.3441	3.3275	1.0938	3.9905	2.6988	2.1186	2.1267
C4	2.4659	1.3477	2.9105		4.0549	2.1566	2.8035	1.0898	1.0906	4.7751	4.5484
C5	2.4003	3.5879	1.3441	4.0549		4.4277	2.1615	5.1434	3.6893	1.0903	1.0905
H6	2.0531	1.0892	3.3275	2.1566	4.4277		3.6174	2.4994	3.1357	5.3999	4.5944
H7	2.1259	2.6742	1.0938	2.8035	2.1615	3.6174		3.8046	2.4446	2.5206	3.1258
H8	3.4330	2.1115	3.9905	1.0898	5.1434	2.4994	3.8046		1.8581	5.8518	5.6059
H9	2.7968	2.1503	2.6988	1.0906	3.6893	3.1357	2.4446	1.8581		4.2171	4.3204
H10	3.3959	4.4974	2.1186	4.7751	1.0903	5.3999	2.5206	5.8518	4.2171		1.8691
H11	2.6502	3.9068	2.1267	4.5484	1.0905	4.5944	3.1258	5.6059	4.3204	1.8691

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	126.379	O1	C2	H6	109.460
O1	C3	C5	120.476	O1	C3	H7	114.822
C2	O1	C3	118.085	C2	C4	H8	119.684
C2	C4	H9	123.400	C3	C5	H10	120.621
C3	C5	H11	121.396	C4	C2	H6	124.157
C5	C3	H7	124.580	H8	C4	H9	116.905
H10	C5	H11	117.978

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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