CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-231.176739
Energy at 298.15K
Nuclear repulsion energy	157.415721

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 BLYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**

A	B	C
1.14915	0.08215	0.07667

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.332
C2	1.187	-0.378
C3	-1.187	-0.378
C4	2.373	0.239
C5	-2.373	0.239
H6	1.075	-1.466
H7	-1.075	-1.466
H8	3.288	-0.349
H9	2.448	1.325
H10	-3.288	-0.349
H11	-2.448	1.325

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3831	1.3831	2.3752	2.3752	2.0949	2.0949	3.3574	2.6416	3.3574	2.6416
C2	1.3831		2.3739	1.3374	3.6135	1.0939	2.5101	2.1009	2.1191	4.4747	4.0140
C3	1.3831	2.3739		3.6135	1.3374	2.5101	1.0939	4.4747	4.0140	2.1009	2.1191
C4	2.3752	1.3374	3.6135		4.7469	2.1434	3.8471	1.0871	1.0885	5.6916	4.9420
C5	2.3752	3.6135	1.3374	4.7469		3.8471	2.1434	5.6916	4.9420	1.0871	1.0885
H6	2.0949	1.0939	2.5101	2.1434	3.8471		2.1500	2.4787	3.1107	4.5035	4.4946
H7	2.0949	2.5101	1.0939	3.8471	2.1434	2.1500		4.5035	4.4946	2.4787	3.1107
H8	3.3574	2.1009	4.4747	1.0871	5.6916	2.4787	4.5035		1.8730	6.5753	5.9747
H9	2.6416	2.1191	4.0140	1.0885	4.9420	3.1107	4.4946	1.8730		5.9747	4.8954
H10	3.3574	4.4747	2.1009	5.6916	1.0871	4.5035	2.4787	6.5753	5.9747		1.8730
H11	2.6416	4.0140	2.1191	4.9420	1.0885	4.4946	3.1107	5.9747	4.8954	1.8730

picture of Vinyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	121.630	O1	C2	H6	115.009
O1	C3	C5	121.630	O1	C3	H7	115.009
C2	O1	C3	118.233	C2	C4	H8	119.759
C2	C4	H9	121.399	C3	C5	H10	119.759
C3	C5	H11	121.399	C4	C2	H6	123.361
C5	C3	H7	123.361	H8	C4	H9	118.842
H10	C5	H11	118.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.246
2	C	0.068
3	C	0.068
4	C	-0.245
5	C	-0.245
6	H	0.085
7	H	0.085
8	H	0.106
9	H	0.110
10	H	0.106
11	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.291	1.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.062	0.000	0.000
y	0.000	-28.100	0.000
z	0.000	0.000	-28.086

Traceless
	x	y	z
x	-5.969	0.000	0.000
y	0.000	2.974	0.000
z	0.000	0.000	2.995

Polar
3z²-r²	5.990
x²-y²	-5.962
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.746	0.000	0.000
y	0.000	13.632	0.000
z	0.000	0.000	6.801

<r²> (average value of r²) Å²

<r²>	150.544
(<r²>)^1/2	12.270

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-231.176212
Energy at 298.15K	-231.182126
HF Energy	-231.176212
Nuclear repulsion energy	159.807747

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3163	8.57
2	A	3173	3161	9.81
3	A	3115	3103	10.28
4	A	3090	3078	4.25
5	A	3088	3076	0.26
6	A	3068	3056	11.61
7	A	1642	1635	85.72
8	A	1619	1613	159.54
9	A	1400	1394	1.37
10	A	1380	1375	10.89
11	A	1325	1319	45.00
12	A	1290	1285	4.40
13	A	1176	1172	280.56
14	A	1095	1091	12.85
15	A	975	972	52.83
16	A	956	953	9.23
17	A	945	941	43.49
18	A	840	837	35.49
19	A	830	827	25.05
20	A	817	813	50.41
21	A	706	704	5.74
22	A	691	688	3.48
23	A	576	573	2.53
24	A	440	438	2.65
25	A	267	266	1.20
26	A	206	205	8.63
27	A	95	94	0.17

Unscaled Zero Point Vibrational Energy (zpe) 18989.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 18915.8 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 BLYP/6-311G**

A	B	C
0.54076	0.10272	0.08951

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.051	-0.789	0.049
C2	1.302	-0.498	0.012
C3	-0.947	0.243	0.290
C4	1.879	0.701	-0.149
C5	-2.193	0.209	-0.191
H6	1.870	-1.423	0.117
H7	-0.566	1.033	0.943
H8	2.965	0.767	-0.148
H9	1.317	1.619	-0.304
H10	-2.902	0.987	0.082
H11	-2.526	-0.596	-0.845

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3839	1.3883	2.4460	2.3758	2.0234	2.0938	3.3992	2.7913	3.3597	2.6394
C2	1.3839		2.3844	1.3406	3.5719	1.0898	2.5886	2.0961	2.1407	4.4596	3.9244
C3	1.3883	2.3844		2.8968	1.3365	3.2771	1.0929	3.9713	2.7147	2.1024	2.1184
C4	2.4460	1.3406	2.8968		4.1025	2.1399	2.6986	1.0878	1.0879	4.7959	4.6450
C5	2.3758	3.5719	1.3365	4.1025		4.3893	2.1479	5.1888	3.7844	1.0876	1.0888
H6	2.0234	1.0898	3.2771	2.1399	4.3893		3.5558	2.4627	3.1199	5.3461	4.5759
H7	2.0938	2.5886	1.0929	2.6986	2.1479	3.5558		3.7051	2.3326	2.4904	3.1132
H8	3.3992	2.0961	3.9713	1.0878	5.1888	2.4627	3.7051		1.8619	5.8761	5.7010
H9	2.7913	2.1407	2.7147	1.0879	3.7844	3.1199	2.3326	1.8619		4.2836	4.4685
H10	3.3597	4.4596	2.1024	4.7959	1.0876	5.3461	2.4904	5.8761	4.2836		1.8721
H11	2.6394	3.9244	2.1184	4.6450	1.0888	4.5759	3.1132	5.7010	4.4685	1.8721

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	127.732	O1	C2	H6	109.191
O1	C3	C5	121.347	O1	C3	H7	114.580
C2	O1	C3	118.664	C2	C4	H8	118.982
C2	C4	H9	123.312	C3	C5	H10	119.932
C3	C5	H11	121.386	C4	C2	H6	123.068
C5	C3	H7	123.977	H8	C4	H9	117.694
H10	C5	H11	118.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.252
2	C	0.066
3	C	0.052
4	C	-0.278
5	C	-0.235
6	H	0.108
7	H	0.105
8	H	0.107
9	H	0.110
10	H	0.106
11	H	0.110

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.324	0.641	0.262	0.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.684	-1.658	0.486
y	-1.658	-29.801	0.911
z	0.486	0.911	-32.807

Traceless
	x	y	z
x	3.620	-1.658	0.486
y	-1.658	0.445	0.911
z	0.486	0.911	-4.065

Polar
3z²-r²	-8.130
x²-y²	2.116
xy	-1.658
xz	0.486
yz	0.911

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.590	0.430	0.522
y	0.430	6.862	0.223
z	0.522	0.223	4.468

<r²> (average value of r²) Å²

<r²>	133.853
(<r²>)^1/2	11.569

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

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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