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/6-31G**

	hartrees
Energy at 0K	-230.911220
Energy at 298.15K	-230.916866
Nuclear repulsion energy	157.776706

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3182	5.35
2	A₁	3130	3087	0.18
3	A₁	3083	3041	32.73
4	A₁	1707	1684	4.34
5	A₁	1393	1374	0.12
6	A₁	1319	1301	6.09
7	A₁	1178	1162	19.49
8	A₁	839	828	1.83
9	A₁	512	505	0.35
10	A₁	225	222	0.00
11	A₂	930	917	0.00
12	A₂	793	782	0.00
13	A₂	696	687	0.00
14	A₂	121	119	0.00
15	B₁	940	927	41.49
16	B₁	797	786	97.54
17	B₁	658	649	5.85
18	B₁	91	90	1.15
19	B₂	3226	3182	1.10
20	B₂	3130	3087	1.14
21	B₂	3080	3037	5.50
22	B₂	1658	1636	404.48
23	B₂	1385	1366	57.30
24	B₂	1296	1278	14.38
25	B₂	1203	1186	355.38
26	B₂	997	983	2.42
27	B₂	474	467	6.75

Unscaled Zero Point Vibrational Energy (zpe) 19042.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 18781.9 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/6-31G**

A	B	C
1.15095	0.08271	0.07716

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.334
C2	1.176	-0.376
C3	-1.176	-0.376
C4	2.368	0.237
C5	-2.368	0.237
H6	1.062	-1.468
H7	-1.062	-1.468
H8	3.279	-0.361
H9	2.451	1.325
H10	-3.279	-0.361
H11	-2.451	1.325

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3739	1.3739	2.3697	2.3697	2.0918	2.0918	3.3520	2.6439	3.3520	2.6439
C2	1.3739		2.3528	1.3395	3.5966	1.0981	2.4910	2.1028	2.1254	4.4556	4.0065
C3	1.3739	2.3528		3.5966	1.3395	2.4910	1.0981	4.4556	4.0065	2.1028	2.1254
C4	2.3697	1.3395	3.5966		4.7354	2.1470	3.8303	1.0899	1.0914	5.6784	4.9403
C5	2.3697	3.5966	1.3395	4.7354		3.8303	2.1470	5.6784	4.9403	1.0899	1.0914
H6	2.0918	1.0981	2.4910	2.1470	3.8303		2.1247	2.4779	3.1191	4.4805	4.4883
H7	2.0918	2.4910	1.0981	3.8303	2.1470	2.1247		4.4805	4.4883	2.4779	3.1191
H8	3.3520	2.1028	4.4556	1.0899	5.6784	2.4779	4.4805		1.8781	6.5584	5.9732
H9	2.6439	2.1254	4.0065	1.0914	4.9403	3.1191	4.4883	1.8781		5.9732	4.9025
H10	3.3520	4.4556	2.1028	5.6784	1.0899	4.4805	2.4779	6.5584	5.9732		1.8781
H11	2.6439	4.0065	2.1254	4.9403	1.0914	4.4883	3.1191	5.9732	4.9025	1.8781

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	121.691	O1	C2	H6	115.141
O1	C3	C5	121.691	O1	C3	H7	115.141
C2	O1	C3	117.794	C2	C4	H8	119.548
C2	C4	H9	121.596	C3	C5	H10	119.548
C3	C5	H11	121.596	C4	C2	H6	123.168
C5	C3	H7	123.168	H8	C4	H9	118.857
H10	C5	H11	118.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.393
2	C	0.178
3	C	0.178
4	C	-0.328
5	C	-0.328
6	H	0.105
7	H	0.105
8	H	0.118
9	H	0.124
10	H	0.118
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
	0.000	0.000	-1.218	1.218
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.189	0.000	0.000
y	0.000	-27.308	0.000
z	0.000	0.000	-27.280

Traceless
	x	y	z
x	-5.895	0.000	0.000
y	0.000	2.927	0.000
z	0.000	0.000	2.969

Polar
3z²-r²	5.937
x²-y²	-5.881
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	2.813	0.000	0.000
y	0.000	13.092	0.000
z	0.000	0.000	6.412

<r²> (average value of r²) Å²

<r²>	149.274
(<r²>)^1/2	12.218

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-230.911123
Energy at 298.15K	-230.917044
HF Energy	-230.911123
Nuclear repulsion energy	160.280476

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3177	4.23
2	A	3218	3174	6.29
3	A	3144	3101	9.03
4	A	3126	3083	1.07
5	A	3125	3082	4.16
6	A	3094	3052	12.09
7	A	1677	1654	87.28
8	A	1656	1634	162.96
9	A	1397	1378	1.30
10	A	1379	1360	20.25
11	A	1330	1312	54.68
12	A	1288	1271	4.47
13	A	1213	1197	243.88
14	A	1109	1094	13.51
15	A	985	971	26.98
16	A	964	950	8.95
17	A	946	933	32.30
18	A	855	843	12.72
19	A	818	807	42.03
20	A	799	789	49.76
21	A	710	700	3.65
22	A	694	684	2.10
23	A	576	568	2.19
24	A	440	434	1.98
25	A	278	274	1.47
26	A	212	209	8.25
27	A	98	96	0.15

Unscaled Zero Point Vibrational Energy (zpe) 19175.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 18912.3 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/6-31G**

A	B	C
0.53837	0.10408	0.09037

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.050	-0.794	0.043
C2	1.293	-0.500	0.012
C3	-0.931	0.240	0.285
C4	1.864	0.705	-0.148
C5	-2.185	0.212	-0.184
H6	1.871	-1.422	0.126
H7	-0.536	1.033	0.931
H8	2.951	0.780	-0.136
H9	1.290	1.618	-0.315
H10	-2.885	1.000	0.096
H11	-2.533	-0.594	-0.833

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3754	1.3795	2.4383	2.3704	2.0229	2.0889	3.3941	2.7828	3.3548	2.6402
C2	1.3754		2.3600	1.3429	3.5554	1.0936	2.5574	2.1004	2.1437	4.4398	3.9195
C3	1.3795	2.3600		2.8663	1.3388	3.2615	1.0971	3.9428	2.6826	2.1048	2.1240
C4	2.4383	1.3429	2.8663		4.0783	2.1442	2.6513	1.0906	1.0914	4.7638	4.6353
C5	2.3704	3.5554	1.3388	4.0783		4.3833	2.1536	5.1677	3.7510	1.0905	1.0917
H6	2.0229	1.0936	3.2615	2.1442	4.3833		3.5310	2.4668	3.1263	5.3368	4.5825
H7	2.0889	2.5574	1.0971	2.6513	2.1536	3.5310		3.6557	2.2869	2.4936	3.1225
H8	3.3941	2.1004	3.9428	1.0906	5.1677	2.4668	3.6557		1.8692	5.8450	5.6968
H9	2.7828	2.1437	2.6826	1.0914	3.7510	3.1263	2.2869	1.8692		4.2406	4.4475
H10	3.3548	4.4398	2.1048	4.7638	1.0905	5.3368	2.4936	5.8450	4.2406		1.8779
H11	2.6402	3.9195	2.1240	4.6353	1.0917	4.5825	3.1225	5.6968	4.4475	1.8779

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	127.526	O1	C2	H6	109.501
O1	C3	C5	121.382	O1	C3	H7	114.537
C2	O1	C3	117.884	C2	C4	H8	118.980
C2	C4	H9	123.110	C3	C5	H10	119.747
C3	C5	H11	121.493	C4	C2	H6	122.967
C5	C3	H7	123.987	H8	C4	H9	117.894
H10	C5	H11	118.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.399
2	C	0.148
3	C	0.157
4	C	-0.312
5	C	-0.307
6	H	0.117
7	H	0.115
8	H	0.119
9	H	0.119
10	H	0.119
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
	0.333	0.600	0.261	0.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.854	-1.533	0.535
y	-1.533	-28.955	0.863
z	0.535	0.863	-31.969

Traceless
	x	y	z
x	3.608	-1.533	0.535
y	-1.533	0.456	0.863
z	0.535	0.863	-4.064

Polar
3z²-r²	-8.129
x²-y²	2.101
xy	-1.533
xz	0.535
yz	0.863

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

	x	y	z
x	11.063	0.298	0.571
y	0.298	6.428	0.290
z	0.571	0.290	3.613

<r²> (average value of r²) Å²

<r²>	132.257
(<r²>)^1/2	11.500

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

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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