CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-231.176573
Energy at 298.15K	-231.182302
HF Energy	-231.176573
Nuclear repulsion energy	159.374427

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3139	5.80
2	A₁	3188	3049	3.57
3	A₁	3165	3028	24.74
4	A₁	1772	1695	4.89
5	A₁	1437	1374	0.59
6	A₁	1367	1307	5.87
7	A₁	1228	1175	20.56
8	A₁	876	838	2.69
9	A₁	531	508	0.33
10	A₁	238	228	0.00
11	A₂	968	926	0.00
12	A₂	872	834	0.00
13	A₂	722	691	0.00
14	A₂	62	59	0.00
15	B₁	981	938	38.47
16	B₁	876	837	136.05
17	B₁	699	669	6.50
18	B₁	81	78	1.71
19	B₂	3282	3139	1.84
20	B₂	3187	3048	0.02
21	B₂	3159	3022	5.97
22	B₂	1720	1646	493.32
23	B₂	1426	1364	66.94
24	B₂	1340	1282	16.98
25	B₂	1244	1190	492.21
26	B₂	1040	995	4.19
27	B₂	495	474	7.44

Unscaled Zero Point Vibrational Energy (zpe) 19618.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18765.1 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 wB97X-D/6-311G**

A	B	C
1.17739	0.08434	0.07870

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.351
C2	1.177	-0.389
C3	-1.177	-0.389
C4	2.362	0.236
C5	-2.362	0.236
H6	1.105	-1.446
H7	-1.105	-1.446
H8	3.253	-0.339
H9	2.414	1.299
H10	-3.253	-0.339
H11	-2.414	1.299

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3900	1.3900	2.3649	2.3649	2.1091	2.1091	3.3251	2.5937	3.3251	2.5937
C2	1.3900		2.3532	1.3398	3.5933	1.0592	2.5141	2.0766	2.0929	4.4295	3.9678
C3	1.3900	2.3532		3.5933	1.3398	2.5141	1.0592	4.4295	3.9678	2.0766	2.0929
C4	2.3649	1.3398	3.5933		4.7241	2.0994	3.8528	1.0601	1.0646	5.6440	4.8933
C5	2.3649	3.5933	1.3398	4.7241		3.8528	2.0994	5.6440	4.8933	1.0601	1.0646
H6	2.1091	1.0592	2.5141	2.0994	3.8528		2.2092	2.4160	3.0410	4.4954	4.4626
H7	2.1091	2.5141	1.0592	3.8528	2.0994	2.2092		4.4954	4.4626	2.4160	3.0410
H8	3.3251	2.0766	4.4295	1.0601	5.6440	2.4160	4.4954		1.8403	6.5052	5.8990
H9	2.5937	2.0929	3.9678	1.0646	4.8933	3.0410	4.4626	1.8403		5.8990	4.8287
H10	3.3251	4.4295	2.0766	5.6440	1.0601	4.4954	2.4160	6.5052	5.8990		1.8403
H11	2.5937	3.9678	2.0929	4.8933	1.0646	4.4626	3.0410	5.8990	4.8287	1.8403

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	120.055	O1	C2	H6	118.268
O1	C3	C5	120.055	O1	C3	H7	118.268
C2	O1	C3	115.668	C2	C4	H8	119.369
C2	C4	H9	120.595	C3	C5	H10	119.369
C3	C5	H11	120.595	C4	C2	H6	121.677
C5	C3	H7	121.677	H8	C4	H9	120.036
H10	C5	H11	120.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.266
2	C	0.063
3	C	0.063
4	C	-0.299
5	C	-0.299
6	H	0.106
7	H	0.106
8	H	0.128
9	H	0.135
10	H	0.128
11	H	0.135

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	-1.397	1.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.884	0.000	0.000
y	0.000	-27.451	0.000
z	0.000	0.000	-27.412

Traceless
	x	y	z
x	-6.453	0.000	0.000
y	0.000	3.197	0.000
z	0.000	0.000	3.256

Polar
3z²-r²	6.511
x²-y²	-6.433
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	3.706	0.000	0.000
y	0.000	12.495	0.000
z	0.000	0.000	6.490

<r²> (average value of r²) Å²

<r²>	146.920
(<r²>)^1/2	12.121

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-231.177436
Energy at 298.15K	-231.183565
HF Energy	-231.177436
Nuclear repulsion energy	162.092497

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3141	4.48
2	A	3280	3138	7.52
3	A	3223	3083	10.48
4	A	3189	3050	1.80
5	A	3187	3048	2.00
6	A	3163	3026	9.71
7	A	1744	1668	100.88
8	A	1715	1641	200.81
9	A	1442	1379	1.25
10	A	1427	1365	24.00
11	A	1369	1309	75.20
12	A	1338	1279	8.68
13	A	1264	1209	291.49
14	A	1152	1102	17.58
15	A	1024	980	36.73
16	A	1017	973	8.47
17	A	1003	959	32.97
18	A	913	873	58.48
19	A	896	857	13.09
20	A	875	837	66.23
21	A	752	720	7.47
22	A	724	693	3.07
23	A	597	571	2.66
24	A	465	445	3.50
25	A	292	279	1.66
26	A	204	195	9.52
27	A	98	94	0.75

Unscaled Zero Point Vibrational Energy (zpe) 19819.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18957.4 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 wB97X-D/6-311G**

A	B	C
0.53086	0.10751	0.09347

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.803	0.063
C2	1.279	-0.488	-0.009
C3	-0.924	0.202	0.323
C4	1.807	0.722	-0.149
C5	-2.132	0.224	-0.216
H6	1.882	-1.388	0.051
H7	-0.573	0.939	1.043
H8	2.883	0.825	-0.186
H9	1.210	1.621	-0.247
H10	-2.839	0.990	0.075
H11	-2.442	-0.525	-0.933

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3567	1.3647	2.4036	2.3488	2.0070	2.0695	3.3539	2.7440	3.3254	2.6170
C2	1.3567		2.3327	1.3280	3.4912	1.0840	2.5649	2.0806	2.1237	4.3765	3.8349
C3	1.3647	2.3327		2.8196	1.3231	3.2361	1.0884	3.8910	2.6249	2.0857	2.1009
C4	2.4036	1.3280	2.8196		3.9709	2.1208	2.6711	1.0816	1.0833	4.6592	4.4977
C5	2.3488	3.4912	1.3231	3.9709		4.3335	2.1273	5.0510	3.6220	1.0818	1.0832
H6	2.0070	1.0840	3.2361	2.1208	4.3335		3.5252	2.4407	3.0970	5.2856	4.5175
H7	2.0695	2.5649	1.0884	2.6711	2.1273	3.5252		3.6705	2.3043	2.4645	3.0895
H8	3.3539	2.0806	3.8910	1.0816	5.0510	2.4407	3.6705		1.8537	5.7305	5.5446
H9	2.7440	2.1237	2.6249	1.0833	3.6220	3.0970	2.3043	1.8537		4.1105	4.2915
H10	3.3254	4.3765	2.0857	4.6592	1.0818	5.2856	2.4645	5.7305	4.1105		1.8627
H11	2.6170	3.8349	2.1009	4.4977	1.0832	4.5175	3.0895	5.5446	4.2915	1.8627

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	127.082	O1	C2	H6	110.129
O1	C3	C5	121.818	O1	C3	H7	114.585
C2	O1	C3	117.996	C2	C4	H8	119.056
C2	C4	H9	123.140	C3	C5	H10	119.954
C3	C5	H11	121.313	C4	C2	H6	122.784
C5	C3	H7	123.512	H8	C4	H9	117.794
H10	C5	H11	118.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.275
2	C	0.068
3	C	0.037
4	C	-0.339
5	C	-0.280
6	H	0.130
7	H	0.129
8	H	0.131
9	H	0.135
10	H	0.128
11	H	0.135

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

	x	y	z	Total
	0.330	0.683	0.282	0.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.016	-1.858	0.504
y	-1.858	-29.538	1.086
z	0.504	1.086	-32.254

Traceless
	x	y	z
x	3.880	-1.858	0.504
y	-1.858	0.097	1.086
z	0.504	1.086	-3.976

Polar
3z²-r²	-7.953
x²-y²	2.522
xy	-1.858
xz	0.504
yz	1.086

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

	x	y	z
x	10.415	0.419	0.612
y	0.419	6.619	0.187
z	0.612	0.187	4.498

<r²> (average value of r²) Å²

<r²>	129.224
(<r²>)^1/2	11.368

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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