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-pVDZ

	hartrees
Energy at 0K	-231.132418
Energy at 298.15K	-231.138049
HF Energy	-231.132418
Nuclear repulsion energy	159.004678

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3149	5.30
2	A₁	3211	3059	3.90
3	A₁	3189	3038	23.86
4	A₁	1776	1692	2.90
5	A₁	1447	1378	0.45
6	A₁	1376	1311	6.19
7	A₁	1231	1172	19.91
8	A₁	878	837	2.51
9	A₁	531	505	0.19
10	A₁	238	227	0.00
11	A₂	965	919	0.00
12	A₂	879	837	0.00
13	A₂	716	682	0.00
14	A₂	14	13	0.00
15	B₁	976	930	42.94
16	B₁	882	840	158.61
17	B₁	694	661	10.57
18	B₁	80	76	1.59
19	B₂	3305	3149	1.78
20	B₂	3210	3058	0.01
21	B₂	3185	3034	6.42
22	B₂	1727	1645	532.04
23	B₂	1437	1369	82.79
24	B₂	1347	1284	18.59
25	B₂	1255	1196	491.76
26	B₂	1042	993	4.45
27	B₂	496	472	7.10

Unscaled Zero Point Vibrational Energy (zpe) 19695.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 18761.9 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 wB97X-D/cc-pVDZ

A	B	C
1.16909	0.08396	0.07833

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.350
C2	1.178	-0.390
C3	-1.178	-0.390
C4	2.365	0.237
C5	-2.365	0.237
H6	1.105	-1.448
H7	-1.105	-1.448
H8	3.258	-0.338
H9	2.419	1.302
H10	-3.258	-0.338
H11	-2.419	1.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3909	1.3909	2.3682	2.3682	2.1105	2.1105	3.3295	2.5999	3.3295	2.5999
C2	1.3909		2.3556	1.3432	3.5984	1.0608	2.5161	2.0804	2.0988	4.4357	3.9751
C3	1.3909	2.3556		3.5984	1.3432	2.5161	1.0608	4.4357	3.9751	2.0804	2.0988
C4	2.3682	1.3432	3.5984		4.7310	2.1049	3.8581	1.0618	1.0662	5.6525	4.9017
C5	2.3682	3.5984	1.3432	4.7310		3.8581	2.1049	5.6525	4.9017	1.0618	1.0662
H6	2.1105	1.0608	2.5161	2.1049	3.8581		2.2098	2.4219	3.0484	4.5014	4.4704
H7	2.1105	2.5161	1.0608	3.8581	2.1049	2.2098		4.5014	4.4704	2.4219	3.0484
H8	3.3295	2.0804	4.4357	1.0618	5.6525	2.4219	4.5014		1.8426	6.5151	5.9091
H9	2.5999	2.0988	3.9751	1.0662	4.9017	3.0484	4.4704	1.8426		5.9091	4.8383
H10	3.3295	4.4357	2.0804	5.6525	1.0618	4.5014	2.4219	6.5151	5.9091		1.8426
H11	2.5999	3.9751	2.0988	4.9017	1.0662	4.4704	3.0484	5.9091	4.8383	1.8426

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	120.021	O1	C2	H6	118.195
O1	C3	C5	120.021	O1	C3	H7	118.195
C2	O1	C3	115.730	C2	C4	H8	119.312
C2	C4	H9	120.729	C3	C5	H10	119.312
C3	C5	H11	120.729	C4	C2	H6	121.784
C5	C3	H7	121.784	H8	C4	H9	119.959
H10	C5	H11	119.959

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.315
2	C	0.025
3	C	0.025
4	C	-0.330
5	C	-0.330
6	H	0.138
7	H	0.138
8	H	0.157
9	H	0.167
10	H	0.157
11	H	0.167

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	-1.415	1.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.662	0.000	0.000
y	0.000	-27.573	0.000
z	0.000	0.000	-27.602

Traceless
	x	y	z
x	-7.074	0.000	0.000
y	0.000	3.559	0.000
z	0.000	0.000	3.516

Polar
3z²-r²	7.031
x²-y²	-7.089
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	5.252	0.000	0.000
y	0.000	13.099	0.000
z	0.000	0.000	6.864

<r²> (average value of r²) Å²

<r²>	147.753
(<r²>)^1/2	12.155

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-231.133192
Energy at 298.15K	-231.139312
HF Energy	-231.133192
Nuclear repulsion energy	161.714914

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3153	4.00
2	A	3307	3150	6.70
3	A	3249	3095	9.30
4	A	3213	3061	1.66
5	A	3212	3059	1.56
6	A	3188	3036	9.60
7	A	1750	1667	113.87
8	A	1719	1638	216.81
9	A	1449	1380	0.60
10	A	1437	1368	34.01
11	A	1372	1307	82.45
12	A	1343	1280	12.25
13	A	1273	1213	282.11
14	A	1155	1100	17.64
15	A	1026	977	30.89
16	A	1013	965	13.76
17	A	998	951	36.37
18	A	918	875	64.96
19	A	899	856	12.86
20	A	874	832	71.98
21	A	749	713	9.32
22	A	718	684	4.67
23	A	593	565	2.58
24	A	464	442	3.78
25	A	290	276	1.47
26	A	203	193	9.42
27	A	100	95	0.92

Unscaled Zero Point Vibrational Energy (zpe) 19908.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 18965.0 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 wB97X-D/cc-pVDZ

A	B	C
0.52834	0.10699	0.09304

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.802	0.064
C2	1.283	-0.492	-0.009
C3	-0.926	0.204	0.324
C4	1.814	0.724	-0.149
C5	-2.139	0.224	-0.218
H6	1.883	-1.394	0.049
H7	-0.576	0.940	1.047
H8	2.892	0.824	-0.190
H9	1.219	1.626	-0.245
H10	-2.848	0.990	0.074
H11	-2.451	-0.525	-0.937

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3593	1.3669	2.4097	2.3551	2.0109	2.0718	3.3611	2.7521	3.3323	2.6268
C2	1.3593		2.3400	1.3339	3.5025	1.0854	2.5734	2.0864	2.1317	4.3890	3.8477
C3	1.3669	2.3400		2.8294	1.3288	3.2439	1.0898	3.9024	2.6365	2.0910	2.1092
C4	2.4097	1.3339	2.8294		3.9856	2.1281	2.6818	1.0832	1.0850	4.6747	4.5137
C5	2.3551	3.5025	1.3288	3.9856		4.3441	2.1347	5.0671	3.6396	1.0833	1.0849
H6	2.0109	1.0854	3.2439	2.1281	4.3441		3.5348	2.4483	3.1061	5.2978	4.5292
H7	2.0718	2.5734	1.0898	2.6818	2.1347	3.5348		3.6838	2.3160	2.4718	3.0989
H8	3.3611	2.0864	3.9024	1.0832	5.0671	2.4483	3.6838		1.8558	5.7480	5.5613
H9	2.7521	2.1317	2.6365	1.0850	3.6396	3.1061	2.3160	1.8558		4.1286	4.3103
H10	3.3323	4.3890	2.0910	4.6747	1.0833	5.2978	2.4718	5.7480	4.1286		1.8648
H11	2.6268	3.8477	2.1092	4.5137	1.0849	4.5292	3.0989	5.5613	4.3103	1.8648

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	126.948	O1	C2	H6	110.176
O1	C3	C5	121.772	O1	C3	H7	114.520
C2	O1	C3	118.263	C2	C4	H8	118.994
C2	C4	H9	123.272	C3	C5	H10	119.852
C3	C5	H11	121.491	C4	C2	H6	122.871
C5	C3	H7	123.618	H8	C4	H9	117.724
H10	C5	H11	118.645

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.307
2	C	-0.022
3	C	-0.063
4	C	-0.284
5	C	-0.280
6	H	0.159
7	H	0.153
8	H	0.162
9	H	0.157
10	H	0.158
11	H	0.167

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

	x	y	z	Total
	0.329	0.729	0.278	0.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.127	-1.890	0.533
y	-1.890	-29.933	1.171
z	0.533	1.171	-32.845

Traceless
	x	y	z
x	4.262	-1.890	0.533
y	-1.890	0.053	1.171
z	0.533	1.171	-4.315

Polar
3z²-r²	-8.630
x²-y²	2.806
xy	-1.890
xz	0.533
yz	1.171

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

	x	y	z
x	11.042	0.568	0.565
y	0.568	7.250	0.010
z	0.565	0.010	5.817

<r²> (average value of r²) Å²

<r²>	129.972
(<r²>)^1/2	11.401

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

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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