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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-231.000930
Energy at 298.15K	-231.006609
HF Energy	-231.000930
Nuclear repulsion energy	158.241657

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3165	3.88
2	A₁	3108	3070	0.17
3	A₁	3074	3036	25.49
4	A₁	1685	1664	3.73
5	A₁	1385	1368	0.61
6	A₁	1310	1294	5.34
7	A₁	1171	1157	15.49
8	A₁	838	828	2.60
9	A₁	511	505	0.28
10	A₁	225	222	0.01
11	A₂	923	911	0.00
12	A₂	812	802	0.00
13	A₂	693	684	0.00
14	A₂	124	123	0.00
15	B₁	938	926	49.62
16	B₁	817	807	99.20
17	B₁	662	654	13.58
18	B₁	92	91	1.08
19	B₂	3203	3165	0.56
20	B₂	3108	3070	1.08
21	B₂	3068	3031	4.74
22	B₂	1632	1612	446.73
23	B₂	1373	1357	54.29
24	B₂	1287	1272	15.22
25	B₂	1185	1170	410.74
26	B₂	998	986	5.23
27	B₂	477	471	7.39

Unscaled Zero Point Vibrational Energy (zpe) 18950.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 18721.0 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 PBEPBE/Def2TZVPP

A	B	C
1.16199	0.08312	0.07757

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.352
C2	1.182	-0.391
C3	-1.182	-0.391
C4	2.376	0.238
C5	-2.376	0.238
H6	1.106	-1.453
H7	-1.106	-1.453
H8	3.269	-0.343
H9	2.433	1.306
H10	-3.269	-0.343
H11	-2.433	1.306

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3957	1.3957	2.3784	2.3784	2.1173	2.1173	3.3419	2.6132	3.3419	2.6132
C2	1.3957		2.3632	1.3493	3.6123	1.0650	2.5226	2.0878	2.1083	4.4507	3.9929
C3	1.3957	2.3632		3.6123	1.3493	2.5226	1.0650	4.4507	3.9929	2.0878	2.1083
C4	2.3784	1.3493	3.6123		4.7512	2.1141	3.8708	1.0654	1.0700	5.6742	4.9257
C5	2.3784	3.6123	1.3493	4.7512		3.8708	2.1141	5.6742	4.9257	1.0654	1.0700
H6	2.1173	1.0650	2.5226	2.1141	3.8708		2.2129	2.4307	3.0615	4.5139	4.4877
H7	2.1173	2.5226	1.0650	3.8708	2.1141	2.2129		4.5139	4.4877	2.4307	3.0615
H8	3.3419	2.0878	4.4507	1.0654	5.6742	2.4307	4.5139		1.8489	6.5376	5.9353
H9	2.6132	2.1083	3.9929	1.0700	4.9257	3.0615	4.4877	1.8489		5.9353	4.8656
H10	3.3419	4.4507	2.0878	5.6742	1.0654	4.5139	2.4307	6.5376	5.9353		1.8489
H11	2.6132	3.9929	2.1083	4.9257	1.0700	4.4877	3.0615	5.9353	4.8656	1.8489

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	120.083	O1	C2	H6	118.110
O1	C3	C5	120.083	O1	C3	H7	118.110
C2	O1	C3	115.685	C2	C4	H8	119.211
C2	C4	H9	120.824	C3	C5	H10	119.211
C3	C5	H11	120.824	C4	C2	H6	121.808
C5	C3	H7	121.808	H8	C4	H9	119.965
H10	C5	H11	119.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.150
2	C	0.055
3	C	0.055
4	C	-0.235
5	C	-0.235
6	H	0.068
7	H	0.068
8	H	0.098
9	H	0.089
10	H	0.098
11	H	0.089

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	-1.164	1.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.323	0.000	0.000
y	0.000	-28.277	0.000
z	0.000	0.000	-28.000

Traceless
	x	y	z
x	-6.185	0.000	0.000
y	0.000	2.884	0.000
z	0.000	0.000	3.301

Polar
3z²-r²	6.601
x²-y²	-6.046
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	5.204	0.000	0.000
y	0.000	14.172	0.000
z	0.000	0.000	7.245

<r²> (average value of r²) Å²

<r²>	149.159
(<r²>)^1/2	12.213

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-231.000336
Energy at 298.15K	-231.006273
HF Energy	-231.000336
Nuclear repulsion energy	160.792673

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3160	3.22
2	A	3197	3158	4.48
3	A	3128	3090	6.66
4	A	3106	3069	3.61
5	A	3104	3067	0.34
6	A	3082	3044	8.96
7	A	1656	1636	89.90
8	A	1633	1613	190.01
9	A	1389	1372	1.40
10	A	1371	1354	13.85
11	A	1320	1304	57.81
12	A	1282	1267	4.71
13	A	1200	1185	266.56
14	A	1103	1090	13.05
15	A	980	968	33.38
16	A	959	947	10.71
17	A	945	934	38.15
18	A	853	842	21.16
19	A	835	825	37.24
20	A	815	805	52.46
21	A	709	701	6.91
22	A	695	686	5.16
23	A	577	570	2.42
24	A	441	436	2.35
25	A	274	271	1.11
26	A	212	210	7.90
27	A	96	95	0.13

Unscaled Zero Point Vibrational Energy (zpe) 19080.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 18849.3 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 PBEPBE/Def2TZVPP

A	B	C
0.54414	0.10465	0.09082

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.802	0.065
C2	1.289	-0.495	-0.007
C3	-0.930	0.213	0.311
C4	1.831	0.720	-0.149
C5	-2.157	0.221	-0.210
H6	1.889	-1.404	0.059
H7	-0.566	0.971	1.012
H8	2.913	0.816	-0.183
H9	1.239	1.628	-0.250
H10	-2.864	0.994	0.079
H11	-2.485	-0.547	-0.910

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3655	1.3727	2.4211	2.3678	2.0198	2.0783	3.3762	2.7640	3.3477	2.6450
C2	1.3655		2.3508	1.3380	3.5257	1.0909	2.5744	2.0946	2.1375	4.4130	3.8810
C3	1.3727	2.3508		2.8445	1.3334	3.2592	1.0948	3.9217	2.6498	2.0990	2.1182
C4	2.4211	1.3380	2.8445		4.0198	2.1350	2.6749	1.0873	1.0887	4.7086	4.5618
C5	2.3678	3.5257	1.3334	4.0198		4.3681	2.1423	5.1056	3.6764	1.0873	1.0891
H6	2.0198	1.0909	3.2592	2.1350	4.3681		3.5460	2.4566	3.1162	5.3237	4.5608
H7	2.0783	2.5744	1.0948	2.6749	2.1423	3.5460		3.6821	2.2982	2.4805	3.1115
H8	3.3762	2.0946	3.9217	1.0873	5.1056	2.4566	3.6821		1.8626	5.7864	5.6149
H9	2.7640	2.1375	2.6498	1.0887	3.6764	3.1162	2.2982	1.8626		4.1647	4.3624
H10	3.3477	4.4130	2.0990	4.7086	1.0873	5.3237	2.4805	5.7864	4.1647		1.8702
H11	2.6450	3.8810	2.1182	4.5618	1.0891	4.5608	3.1115	5.6149	4.3624	1.8702

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	127.154	O1	C2	H6	110.123
O1	C3	C5	122.075	O1	C3	H7	114.291
C2	O1	C3	118.298	C2	C4	H8	119.094
C2	C4	H9	123.163	C3	C5	H10	119.895
C3	C5	H11	121.620	C4	C2	H6	122.720
C5	C3	H7	123.536	H8	C4	H9	117.734
H10	C5	H11	118.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.172
2	C	0.037
3	C	0.052
4	C	-0.240
5	C	-0.230
6	H	0.101
7	H	0.088
8	H	0.092
9	H	0.082
10	H	0.098
11	H	0.092

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

	x	y	z	Total
	0.309	0.551	0.231	0.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.801	-1.539	0.530
y	-1.539	-29.700	0.913
z	0.530	0.913	-33.069

Traceless
	x	y	z
x	3.583	-1.539	0.530
y	-1.539	0.735	0.913
z	0.530	0.913	-4.318

Polar
3z²-r²	-8.636
x²-y²	1.899
xy	-1.539
xz	0.530
yz	0.913

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

	x	y	z
x	12.203	0.491	0.410
y	0.491	7.532	0.085
z	0.410	0.085	5.657

<r²> (average value of r²) Å²

<r²>	132.200
(<r²>)^1/2	11.498

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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