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/aug-cc-pVTZ

	hartrees
Energy at 0K	-231.145303
Energy at 298.15K	-231.150987
HF Energy	-231.145303
Nuclear repulsion energy	158.370682

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3164	7.41
2	A₁	3121	3073	0.17
3	A₁	3093	3046	28.17
4	A₁	1687	1661	2.51
5	A₁	1407	1385	0.45
6	A₁	1329	1309	4.29
7	A₁	1174	1156	13.03
8	A₁	842	829	3.88
9	A₁	513	505	0.22
10	A₁	226	223	0.01
11	A₂	935	921	0.00
12	A₂	827	814	0.00
13	A₂	695	685	0.00
14	A₂	106	104	0.00
15	B₁	945	931	50.87
16	B₁	829	816	98.92
17	B₁	666	656	13.24
18	B₁	87	85	1.06
19	B₂	3213	3164	1.57
20	B₂	3121	3073	0.12
21	B₂	3087	3040	4.44
22	B₂	1633	1608	448.54
23	B₂	1392	1370	60.61
24	B₂	1304	1284	16.76
25	B₂	1175	1157	447.47
26	B₂	1009	994	12.58
27	B₂	483	476	8.09

Unscaled Zero Point Vibrational Energy (zpe) 19055.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 18764.3 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/aug-cc-pVTZ

A	B	C
1.16432	0.08318	0.07764

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.333
C2	1.176	-0.374
C3	-1.176	-0.374
C4	2.360	0.235
C5	-2.360	0.235
H6	1.063	-1.457
H7	-1.063	-1.457
H8	3.263	-0.361
H9	2.447	1.316
H10	-3.263	-0.361
H11	-2.447	1.316

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3717	1.3717	2.3620	2.3620	2.0821	2.0821	3.3365	2.6369	3.3365	2.6369
C2	1.3717		2.3514	1.3318	3.5878	1.0894	2.4871	2.0878	2.1147	4.4391	3.9972
C3	1.3717	2.3514		3.5878	1.3318	2.4871	1.0894	4.4391	3.9972	2.0878	2.1147
C4	2.3620	1.3318	3.5878		4.7200	2.1325	3.8187	1.0827	1.0844	5.6550	4.9267
C5	2.3620	3.5878	1.3318	4.7200		3.8187	2.1325	5.6550	4.9267	1.0827	1.0844
H6	2.0821	1.0894	2.4871	2.1325	3.8187		2.1260	2.4583	3.0997	4.4631	4.4734
H7	2.0821	2.4871	1.0894	3.8187	2.1325	2.1260		4.4631	4.4734	2.4583	3.0997
H8	3.3365	2.0878	4.4391	1.0827	5.6550	2.4583	4.4631		1.8659	6.5269	5.9514
H9	2.6369	2.1147	3.9972	1.0844	4.9267	3.0997	4.4734	1.8659		5.9514	4.8933
H10	3.3365	4.4391	2.0878	5.6550	1.0827	4.4631	2.4583	6.5269	5.9514		1.8659
H11	2.6369	3.9972	2.1147	4.9267	1.0844	4.4734	3.0997	5.9514	4.8933	1.8659

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	121.771	O1	C2	H6	115.071
O1	C3	C5	121.771	O1	C3	H7	115.071
C2	O1	C3	117.982	C2	C4	H8	119.334
C2	C4	H9	121.804	C3	C5	H10	119.334
C3	C5	H11	121.804	C4	C2	H6	123.158
C5	C3	H7	123.158	H8	C4	H9	118.862
H10	C5	H11	118.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.265
2	C	0.016
3	C	0.016
4	C	-0.684
5	C	-0.684
6	H	0.344
7	H	0.344
8	H	0.272
9	H	0.185
10	H	0.272
11	H	0.185

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	-1.123	1.123
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.280	0.000	0.000
y	0.000	-28.451	0.000
z	0.000	0.000	-28.063

Traceless
	x	y	z
x	-6.023	0.000	0.000
y	0.000	2.720	0.000
z	0.000	0.000	3.303

Polar
3z²-r²	6.606
x²-y²	-5.829
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	6.342	0.000	0.000
y	0.000	14.610	0.000
z	0.000	0.000	7.805

<r²> (average value of r²) Å²

<r²>	149.059
(<r²>)^1/2	12.209

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-231.145346
Energy at 298.15K	-231.151306
HF Energy	-231.145346
Nuclear repulsion energy	160.956302

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3158	10.48
2	A	3207	3158	3.27
3	A	3145	3097	8.62
4	A	3119	3072	3.96
5	A	3117	3069	0.31
6	A	3099	3051	9.40
7	A	1659	1633	89.39
8	A	1635	1610	192.29
9	A	1410	1388	1.05
10	A	1391	1369	15.09
11	A	1333	1313	50.56
12	A	1299	1279	4.24
13	A	1197	1179	286.83
14	A	1108	1091	11.91
15	A	986	971	49.97
16	A	966	951	8.77
17	A	954	939	42.25
18	A	856	843	35.27
19	A	845	832	24.11
20	A	822	810	51.10
21	A	714	703	7.99
22	A	697	687	5.28
23	A	581	572	2.53
24	A	448	441	2.67
25	A	276	272	0.97
26	A	206	203	7.96
27	A	88	87	0.23

Unscaled Zero Point Vibrational Energy (zpe) 19181.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 18888.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.53850	0.10504	0.09129

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.793	0.049
C2	1.293	-0.496	0.008
C3	-0.934	0.231	0.296
C4	1.850	0.707	-0.149
C5	-2.171	0.212	-0.194
H6	1.873	-1.408	0.104
H7	-0.554	1.008	0.956
H8	2.930	0.786	-0.155
H9	1.273	1.614	-0.291
H10	-2.868	0.992	0.087
H11	-2.508	-0.575	-0.859

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3723	1.3770	2.4260	2.3630	2.0164	2.0795	3.3754	2.7662	3.3395	2.6335
C2	1.3723		2.3596	1.3350	3.5410	1.0855	2.5637	2.0855	2.1309	4.4198	3.8995
C3	1.3770	2.3596		2.8587	1.3305	3.2559	1.0885	3.9294	2.6700	2.0895	2.1124
C4	2.4260	1.3350	2.8587		4.0510	2.1305	2.6627	1.0833	1.0837	4.7324	4.5978
C5	2.3630	3.5410	1.3305	4.0510		4.3668	2.1377	5.1331	3.7195	1.0833	1.0847
H6	2.0164	1.0855	3.2559	2.1305	4.3668		3.5293	2.4485	3.1061	5.3144	4.5629
H7	2.0795	2.5637	1.0885	2.6627	2.1377	3.5293		3.6639	2.2941	2.4720	3.1018
H8	3.3754	2.0855	3.9294	1.0833	5.1331	2.4485	3.6639		1.8574	5.8071	5.6500
H9	2.7662	2.1309	2.6700	1.0837	3.7195	3.1061	2.2941	1.8574		4.2050	4.4060
H10	3.3395	4.4198	2.0895	4.7324	1.0833	5.3144	2.4720	5.8071	4.2050		1.8658
H11	2.6335	3.8995	2.1124	4.5978	1.0847	4.5629	3.1018	5.6500	4.4060	1.8658

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	127.293	O1	C2	H6	109.696
O1	C3	C5	121.547	O1	C3	H7	114.503
C2	O1	C3	118.240	C2	C4	H8	118.800
C2	C4	H9	123.196	C3	C5	H10	119.553
C3	C5	H11	121.670	C4	C2	H6	123.001
C5	C3	H7	123.870	H8	C4	H9	117.991
H10	C5	H11	118.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.447
2	C	-0.074
3	C	0.052
4	C	-0.679
5	C	-0.781
6	H	0.528
7	H	0.498
8	H	0.083
9	H	0.388
10	H	0.206
11	H	0.225

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

	x	y	z	Total
	0.301	0.571	0.221	0.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.904	-1.515	0.530
y	-1.515	-29.888	0.928
z	0.530	0.928	-32.887

Traceless
	x	y	z
x	3.483	-1.515	0.530
y	-1.515	0.508	0.928
z	0.530	0.928	-3.991

Polar
3z²-r²	-7.982
x²-y²	1.983
xy	-1.515
xz	0.530
yz	0.928

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

	x	y	z
x	12.514	0.455	0.353
y	0.455	8.035	0.040
z	0.353	0.040	6.668

<r²> (average value of r²) Å²

<r²>	131.815
(<r²>)^1/2	11.481

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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