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 B97D3/6-31G*

	hartrees
Energy at 0K	-231.048887
Energy at 298.15K	-231.054491
HF Energy	-231.048887
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3167	12.74
2	A₁	3141	3080	0.06
3	A₁	3099	3038	45.74
4	A₁	1715	1682	4.26
5	A₁	1426	1398	0.04
6	A₁	1347	1320	4.86
7	A₁	1186	1163	19.13
8	A₁	848	831	2.86
9	A₁	515	505	0.37
10	A₁	227	222	0.00
11	A₂	935	917	0.00
12	A₂	793	778	0.00
13	A₂	697	684	0.00
14	A₂	101	99	0.00
15	B₁	945	927	43.32
16	B₁	797	781	99.96
17	B₁	660	647	5.22
18	B₁	83	81	1.30
19	B₂	3231	3167	3.33
20	B₂	3141	3079	0.05
21	B₂	3093	3032	4.67
22	B₂	1667	1634	394.17
23	B₂	1413	1385	60.17
24	B₂	1320	1294	11.85
25	B₂	1199	1175	389.87
26	B₂	1015	995	6.62
27	B₂	481	471	7.89

Unscaled Zero Point Vibrational Energy (zpe) 19151.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18776.3 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 B97D3/6-31G*

A	B	C
1.15336	0.08270	0.07716

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.330
C2	1.179	-0.377
C3	-1.179	-0.377
C4	2.367	0.239
C5	-2.367	0.239
H6	1.067	-1.465
H7	-1.067	-1.465
H8	3.279	-0.354
H9	2.448	1.324
H10	-3.279	-0.354
H11	-2.448	1.324

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3744	1.3744	2.3687	2.3687	2.0885	2.0885	3.3493	2.6425	3.3493	2.6425
C2	1.3744		2.3576	1.3380	3.5987	1.0944	2.4957	2.1001	2.1225	4.4576	4.0061
C3	1.3744	2.3576		3.5987	1.3380	2.4957	1.0944	4.4576	4.0061	2.1001	2.1225
C4	2.3687	1.3380	3.5987		4.7338	2.1433	3.8334	1.0874	1.0887	5.6767	4.9361
C5	2.3687	3.5987	1.3380	4.7338		3.8334	2.1433	5.6767	4.9361	1.0874	1.0887
H6	2.0885	1.0944	2.4957	2.1433	3.8334		2.1339	2.4754	3.1129	4.4857	4.4877
H7	2.0885	2.4957	1.0944	3.8334	2.1433	2.1339		4.4857	4.4877	2.4754	3.1129
H8	3.3493	2.1001	4.4576	1.0874	5.6767	2.4754	4.4857		1.8723	6.5575	5.9678
H9	2.6425	2.1225	4.0061	1.0887	4.9361	3.1129	4.4877	1.8723		5.9678	4.8966
H10	3.3493	4.4576	2.1001	5.6767	1.0874	4.4857	2.4754	6.5575	5.9678		1.8723
H11	2.6425	4.0061	2.1225	4.9361	1.0887	4.4877	3.1129	5.9678	4.8966	1.8723

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	120.128	O1	C2	H6	117.922
O1	C3	C5	120.128	O1	C3	H7	117.922
C2	O1	C3	115.778	C2	C4	H8	119.303
C2	C4	H9	120.835	C3	C5	H10	119.303
C3	C5	H11	120.835	C4	C2	H6	121.950
C5	C3	H7	121.950	H8	C4	H9	119.862
H10	C5	H11	119.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.412
2	C	0.163
3	C	0.163
4	C	-0.408
5	C	-0.408
6	H	0.139
7	H	0.139
8	H	0.152
9	H	0.159
10	H	0.152
11	H	0.159

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	-1.262	1.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.092	0.000	0.000
y	0.000	-27.175	0.000
z	0.000	0.000	-27.181

Traceless
	x	y	z
x	-5.914	0.000	0.000
y	0.000	2.962	0.000
z	0.000	0.000	2.952

Polar
3z²-r²	5.904
x²-y²	-5.917
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	2.734	0.000	0.000
y	0.000	12.919	0.000
z	0.000	0.000	6.323

<r²> (average value of r²) Å²

<r²>	149.184
(<r²>)^1/2	12.214

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-231.049698
Energy at 298.15K	-231.055622
HF Energy	-231.049698
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3161	12.56
2	A	3223	3160	9.97
3	A	3161	3099	14.77
4	A	3137	3076	5.76
5	A	3136	3075	0.55
6	A	3110	3049	15.67
7	A	1687	1654	82.16
8	A	1667	1634	157.14
9	A	1430	1402	1.34
10	A	1410	1382	19.95
11	A	1350	1324	43.58
12	A	1315	1289	4.29
13	A	1217	1193	264.80
14	A	1121	1099	13.24
15	A	997	977	40.03
16	A	972	953	9.12
17	A	954	935	33.32
18	A	861	844	14.96
19	A	823	806	43.17
20	A	802	786	49.56
21	A	716	702	3.92
22	A	697	684	1.90
23	A	581	569	2.59
24	A	448	439	2.26
25	A	285	280	1.53
26	A	207	203	8.61
27	A	91	89	0.26

Unscaled Zero Point Vibrational Energy (zpe) 19309.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18930.8 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 B97D3/6-31G*

A	B	C
0.52835	0.10484	0.09111

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.802	0.044
C2	1.294	-0.496	0.006
C3	-0.934	0.221	0.309
C4	1.848	0.716	-0.151
C5	-2.171	0.221	-0.199
H6	1.879	-1.410	0.108
H7	-0.555	0.980	0.999
H8	2.932	0.807	-0.150
H9	1.263	1.621	-0.303
H10	-2.877	0.994	0.097
H11	-2.502	-0.549	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3753	1.3802	2.4349	2.3709	2.0195	2.0844	3.3903	2.7753	3.3531	2.6416
C2	1.3753		2.3603	1.3412	3.5445	1.0899	2.5660	2.0983	2.1391	4.4303	3.9023
C3	1.3802	2.3603		2.8629	1.3370	3.2577	1.0934	3.9372	2.6756	2.1018	2.1210
C4	2.4349	1.3412	2.8629		4.0498	2.1415	2.6773	1.0880	1.0884	4.7397	4.5914
C5	2.3709	3.5445	1.3370	4.0498		4.3766	2.1495	5.1371	3.7097	1.0881	1.0890
H6	2.0195	1.0899	3.2577	2.1415	4.3766		3.5255	2.4674	3.1198	5.3289	4.5760
H7	2.0844	2.5660	1.0934	2.6773	2.1495	3.5255		3.6759	2.3260	2.4907	3.1162
H8	3.3903	2.0983	3.9372	1.0880	5.1371	2.4674	3.6759		1.8638	5.8174	5.6507
H9	2.7753	2.1391	2.6756	1.0884	3.7097	3.1198	2.3260	1.8638		4.2058	4.3861
H10	3.3531	4.4303	2.1018	4.7397	1.0881	5.3289	2.4907	5.8174	4.2058		1.8719
H11	2.6416	3.9023	2.1210	4.5914	1.0890	4.5760	3.1162	5.6507	4.3861	1.8719

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	127.434	O1	C2	H6	109.767
O1	C3	C5	122.081	O1	C3	H7	114.198
C2	O1	C3	118.445	C2	C4	H8	119.255
C2	C4	H9	123.186	C3	C5	H10	120.003
C3	C5	H11	121.673	C4	C2	H6	122.796
C5	C3	H7	123.633	H8	C4	H9	117.549
H10	C5	H11	118.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.417
2	C	0.135
3	C	0.142
4	C	-0.397
5	C	-0.387
6	H	0.152
7	H	0.150
8	H	0.154
9	H	0.157
10	H	0.153
11	H	0.160

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

	x	y	z	Total
	0.328	0.636	0.282	0.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.748	-1.610	0.524
y	-1.610	-29.044	0.918
z	0.524	0.918	-31.695

Traceless
	x	y	z
x	3.621	-1.610	0.524
y	-1.610	0.178	0.918
z	0.524	0.918	-3.799

Polar
3z²-r²	-7.598
x²-y²	2.296
xy	-1.610
xz	0.524
yz	0.918

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

	x	y	z
x	10.765	0.256	0.607
y	0.256	6.308	0.302
z	0.607	0.302	3.640

<r²> (average value of r²) Å²

<r²>	131.547
(<r²>)^1/2	11.469

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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