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/cc-pVTZ

	hartrees
Energy at 0K	-231.202587
Energy at 298.15K	-231.208294
HF Energy	-231.202587
Nuclear repulsion energy	159.648766

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3140	4.61
2	A₁	3192	3052	3.09
3	A₁	3171	3031	20.64
4	A₁	1771	1693	4.41
5	A₁	1443	1380	0.61
6	A₁	1373	1312	4.95
7	A₁	1231	1177	16.75
8	A₁	878	839	3.07
9	A₁	533	509	0.41
10	A₁	241	230	0.01
11	A₂	966	924	0.00
12	A₂	878	840	0.00
13	A₂	723	691	0.00
14	A₂	34	33	0.00
15	B₁	979	936	29.96
16	B₁	881	842	131.16
17	B₁	703	672	7.04
18	B₁	86	82	1.34
19	B₂	3285	3140	1.27
20	B₂	3191	3051	0.13
21	B₂	3165	3026	5.86
22	B₂	1718	1643	500.40
23	B₂	1432	1369	70.37
24	B₂	1346	1287	15.21
25	B₂	1247	1192	483.66
26	B₂	1044	998	6.04
27	B₂	500	478	7.46

Unscaled Zero Point Vibrational Energy (zpe) 19647.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18783.2 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/cc-pVTZ

A	B	C
1.18531	0.08455	0.07892

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.353
C2	1.175	-0.388
C3	-1.175	-0.388
C4	2.359	0.234
C5	-2.359	0.234
H6	1.101	-1.442
H7	-1.101	-1.442
H8	3.247	-0.343
H9	2.415	1.296
H10	-3.247	-0.343
H11	-2.415	1.296

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3885	1.3885	2.3623	2.3623	2.1061	2.1061	3.3204	2.5926	3.3204	2.5926
C2	1.3885		2.3493	1.3380	3.5883	1.0574	2.5086	2.0726	2.0910	4.4216	3.9648
C3	1.3885	2.3493		3.5883	1.3380	2.5086	1.0574	4.4216	3.9648	2.0726	2.0910
C4	2.3623	1.3380	3.5883		4.7187	2.0961	3.8455	1.0584	1.0630	5.6357	4.8910
C5	2.3623	3.5883	1.3380	4.7187		3.8455	2.0961	5.6357	4.8910	1.0584	1.0630
H6	2.1061	1.0574	2.5086	2.0961	3.8455		2.2028	2.4108	3.0370	4.4851	4.4568
H7	2.1061	2.5086	1.0574	3.8455	2.0961	2.2028		4.4851	4.4568	2.4108	3.0370
H8	3.3204	2.0726	4.4216	1.0584	5.6357	2.4108	4.4851		1.8374	6.4935	5.8941
H9	2.5926	2.0910	3.9648	1.0630	4.8910	3.0370	4.4568	1.8374		5.8941	4.8301
H10	3.3204	4.4216	2.0726	5.6357	1.0584	4.4851	2.4108	6.4935	5.8941		1.8374
H11	2.5926	3.9648	2.0910	4.8910	1.0630	4.4568	3.0370	5.8941	4.8301	1.8374

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	120.086	O1	C2	H6	118.250
O1	C3	C5	120.086	O1	C3	H7	118.250
C2	O1	C3	115.557	C2	C4	H8	119.281
C2	C4	H9	120.696	C3	C5	H10	119.281
C3	C5	H11	120.696	C4	C2	H6	121.664
C5	C3	H7	121.664	H8	C4	H9	120.023
H10	C5	H11	120.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.158
2	C	0.075
3	C	0.075
4	C	-0.329
5	C	-0.329
6	H	0.093
7	H	0.093
8	H	0.119
9	H	0.121
10	H	0.119
11	H	0.121

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	-1.272	1.272
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.860	0.000	0.000
y	0.000	-27.720	0.000
z	0.000	0.000	-27.489

Traceless
	x	y	z
x	-6.255	0.000	0.000
y	0.000	2.955	0.000
z	0.000	0.000	3.301

Polar
3z²-r²	6.602
x²-y²	-6.140
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	4.481	0.000	0.000
y	0.000	12.838	0.000
z	0.000	0.000	6.866

<r²> (average value of r²) Å²

<r²>	146.626
(<r²>)^1/2	12.109

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-231.202817
Energy at 298.15K	-231.208968
HF Energy	-231.202817
Nuclear repulsion energy	162.340159

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3143	3.58
2	A	3285	3140	5.80
3	A	3224	3082	8.31
4	A	3194	3053	1.93
5	A	3192	3051	1.88
6	A	3171	3031	7.94
7	A	1744	1667	104.36
8	A	1713	1638	208.47
9	A	1448	1385	1.17
10	A	1434	1371	24.80
11	A	1371	1311	68.64
12	A	1345	1286	13.82
13	A	1269	1213	287.27
14	A	1155	1104	15.25
15	A	1027	982	44.51
16	A	1025	980	5.75
17	A	1006	962	26.70
18	A	922	882	54.78
19	A	899	859	13.88
20	A	877	839	59.05
21	A	755	722	7.79
22	A	722	691	4.25
23	A	598	572	2.84
24	A	467	446	3.19
25	A	296	283	1.24
26	A	203	194	8.76
27	A	99	95	0.72

Unscaled Zero Point Vibrational Energy (zpe) 19864.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18990.1 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/cc-pVTZ

A	B	C
0.53867	0.10741	0.09342

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.800	0.065
C2	1.278	-0.489	-0.008
C3	-0.922	0.207	0.316
C4	1.805	0.719	-0.148
C5	-2.131	0.221	-0.213
H6	1.880	-1.385	0.050
H7	-0.567	0.954	1.019
H8	2.879	0.820	-0.189
H9	1.209	1.616	-0.241
H10	-2.833	0.989	0.072
H11	-2.448	-0.538	-0.914

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3549	1.3628	2.3981	2.3449	2.0058	2.0655	3.3462	2.7363	3.3182	2.6147
C2	1.3549		2.3297	1.3247	3.4880	1.0818	2.5576	2.0750	2.1182	4.3691	3.8352
C3	1.3628	2.3297		2.8127	1.3199	3.2336	1.0857	3.8822	2.6145	2.0793	2.0972
C4	2.3981	1.3247	2.8127		3.9678	2.1148	2.6541	1.0790	1.0807	4.6508	4.5007
C5	2.3449	3.4880	1.3199	3.9678		4.3286	2.1218	5.0452	3.6200	1.0791	1.0808
H6	2.0058	1.0818	3.2336	2.1148	4.3286		3.5215	2.4325	3.0889	5.2774	4.5147
H7	2.0655	2.5576	1.0857	2.6541	2.1218	3.5215		3.6536	2.2763	2.4560	3.0828
H8	3.3462	2.0750	3.8822	1.0790	5.0452	2.4325	3.6536		1.8500	5.7197	5.5447
H9	2.7363	2.1182	2.6145	1.0807	3.6200	3.0889	2.2763	1.8500		4.1023	4.2975
H10	3.3182	4.3691	2.0793	4.6508	1.0791	5.2774	2.4560	5.7197	4.1023		1.8582
H11	2.6147	3.8352	2.0972	4.5007	1.0808	4.5147	3.0828	5.5447	4.2975	1.8582

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	127.005	O1	C2	H6	110.307
O1	C3	C5	121.871	O1	C3	H7	114.566
C2	O1	C3	118.019	C2	C4	H8	119.014
C2	C4	H9	123.111	C3	C5	H10	119.834
C3	C5	H11	121.441	C4	C2	H6	122.683
C5	C3	H7	123.482	H8	C4	H9	117.867
H10	C5	H11	118.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.178
2	C	0.047
3	C	0.061
4	C	-0.354
5	C	-0.306
6	H	0.132
7	H	0.109
8	H	0.122
9	H	0.126
10	H	0.117
11	H	0.124

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

	x	y	z	Total
	0.318	0.604	0.256	0.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.258	-1.697	0.522
y	-1.697	-29.485	1.018
z	0.522	1.018	-32.320

Traceless
	x	y	z
x	3.645	-1.697	0.522
y	-1.697	0.305	1.018
z	0.522	1.018	-3.949

Polar
3z²-r²	-7.898
x²-y²	2.227
xy	-1.697
xz	0.522
yz	1.018

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

	x	y	z
x	10.884	0.438	0.524
y	0.438	7.068	0.135
z	0.524	0.135	5.145

<r²> (average value of r²) Å²

<r²>	129.207
(<r²>)^1/2	11.367

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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