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/6-31G*

	hartrees
Energy at 0K	-231.113833
Energy at 298.15K	-231.119565
HF Energy	-231.113833
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3140	7.05
2	A₁	3220	3054	2.23
3	A₁	3191	3026	31.92
4	A₁	1797	1704	5.02
5	A₁	1465	1389	0.10
6	A₁	1391	1319	5.27
7	A₁	1240	1177	21.98
8	A₁	885	839	2.37
9	A₁	534	507	0.46
10	A₁	241	228	0.00
11	A₂	975	925	0.00
12	A₂	870	825	0.00
13	A₂	725	687	0.00
14	A₂	74	70	0.00
15	B₁	986	936	33.60
16	B₁	873	828	132.70
17	B₁	698	662	3.03
18	B₁	81	77	1.66
19	B₂	3311	3140	2.44
20	B₂	3220	3054	0.00
21	B₂	3185	3021	4.98
22	B₂	1750	1660	461.63
23	B₂	1456	1381	77.43
24	B₂	1360	1290	10.46
25	B₂	1265	1200	442.32
26	B₂	1050	996	4.27
27	B₂	498	472	7.07

Unscaled Zero Point Vibrational Energy (zpe) 19825.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 18804.1 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/6-31G*

A	B	C
1.17319	0.08403	0.07842

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.352
C2	1.177	-0.389
C3	-1.177	-0.389
C4	2.366	0.236
C5	-2.366	0.236
H6	1.103	-1.447
H7	-1.103	-1.447
H8	3.257	-0.341
H9	2.421	1.300
H10	-3.257	-0.341
H11	-2.421	1.300

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3908	1.3908	2.3684	2.3684	2.1098	2.1098	3.3300	2.6003	3.3300	2.6003
C2	1.3908		2.3544	1.3425	3.5974	1.0604	2.5138	2.0806	2.0976	4.4347	3.9750
C3	1.3908	2.3544		3.5974	1.3425	2.5138	1.0604	4.4347	3.9750	2.0806	2.0976
C4	2.3684	1.3425	3.5974		4.7312	2.1032	3.8552	1.0616	1.0660	5.6523	4.9037
C5	2.3684	3.5974	1.3425	4.7312		3.8552	2.1032	5.6523	4.9037	1.0616	1.0660
H6	2.1098	1.0604	2.5138	2.1032	3.8552		2.2064	2.4214	3.0466	4.4985	4.4683
H7	2.1098	2.5138	1.0604	3.8552	2.1032	2.2064		4.4985	4.4683	2.4214	3.0466
H8	3.3300	2.0806	4.4347	1.0616	5.6523	2.4214	4.4985		1.8415	6.5144	5.9107
H9	2.6003	2.0976	3.9750	1.0660	4.9037	3.0466	4.4683	1.8415		5.9107	4.8423
H10	3.3300	4.4347	2.0806	5.6523	1.0616	4.4985	2.4214	6.5144	5.9107		1.8415
H11	2.6003	3.9750	2.0976	4.9037	1.0660	4.4683	3.0466	5.9107	4.8423	1.8415

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	120.109	O1	C2	H6	118.172
O1	C3	C5	120.109	O1	C3	H7	118.172
C2	O1	C3	115.652	C2	C4	H8	119.411
C2	C4	H9	120.703	C3	C5	H10	119.411
C3	C5	H11	120.703	C4	C2	H6	121.719
C5	C3	H7	121.719	H8	C4	H9	119.886
H10	C5	H11	119.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.446
2	C	0.162
3	C	0.162
4	C	-0.458
5	C	-0.458
6	H	0.163
7	H	0.163
8	H	0.173
9	H	0.183
10	H	0.173
11	H	0.183

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	-1.375	1.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.236	0.000	0.000
y	0.000	-26.900	0.000
z	0.000	0.000	-26.995

Traceless
	x	y	z
x	-6.289	0.000	0.000
y	0.000	3.216	0.000
z	0.000	0.000	3.074

Polar
3z²-r²	6.147
x²-y²	-6.337
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	2.697	0.000	0.000
y	0.000	12.035	0.000
z	0.000	0.000	6.185

<r²> (average value of r²) Å²

<r²>	147.067
(<r²>)^1/2	12.127

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-231.114765
Energy at 298.15K	-231.120865
HF Energy	-231.114765
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3143	5.61
2	A	3311	3140	8.58
3	A	3253	3086	12.66
4	A	3222	3056	1.61
5	A	3221	3055	2.14
6	A	3192	3027	11.36
7	A	1770	1679	102.99
8	A	1742	1653	180.08
9	A	1468	1392	0.59
10	A	1454	1380	33.35
11	A	1386	1314	66.45
12	A	1356	1286	9.07
13	A	1285	1219	270.87
14	A	1165	1105	16.45
15	A	1035	982	35.69
16	A	1025	973	6.51
17	A	1006	954	26.21
18	A	910	864	49.81
19	A	902	855	18.67
20	A	870	825	63.93
21	A	753	714	4.73
22	A	725	688	1.84
23	A	597	566	2.72
24	A	465	441	2.95
25	A	293	278	1.75
26	A	204	193	9.57
27	A	99	94	0.74

Unscaled Zero Point Vibrational Energy (zpe) 20011.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 18980.7 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/6-31G*

A	B	C
0.53102	0.10702	0.09302

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.039	-0.805	0.061
C2	1.281	-0.490	-0.010
C3	-0.924	0.202	0.323
C4	1.812	0.723	-0.149
C5	-2.137	0.226	-0.215
H6	1.882	-1.392	0.055
H7	-0.568	0.939	1.043
H8	2.891	0.827	-0.182
H9	1.216	1.625	-0.251
H10	-2.845	0.993	0.078
H11	-2.454	-0.523	-0.933

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3584	1.3660	2.4096	2.3544	2.0083	2.0703	3.3623	2.7524	3.3327	2.6273
C2	1.3584		2.3345	1.3320	3.4984	1.0859	2.5632	2.0873	2.1294	4.3849	3.8476
C3	1.3660	2.3345		2.8250	1.3274	3.2380	1.0903	3.8981	2.6329	2.0917	2.1083
C4	2.4096	1.3320	2.8250		3.9814	2.1264	2.6711	1.0838	1.0854	4.6703	4.5135
C5	2.3544	3.4984	1.3274	3.9814		4.3410	2.1337	5.0639	3.6338	1.0839	1.0852
H6	2.0083	1.0859	3.2380	2.1264	4.3410		3.5234	2.4496	3.1045	5.2943	4.5312
H7	2.0703	2.5632	1.0903	2.6711	2.1337	3.5234		3.6711	2.3084	2.4731	3.0985
H8	3.3623	2.0873	3.8981	1.0838	5.0639	2.4496	3.6711		1.8557	5.7435	5.5637
H9	2.7524	2.1294	2.6329	1.0854	3.6338	3.1045	2.3084	1.8557		4.1228	4.3070
H10	3.3327	4.3849	2.0917	4.6703	1.0839	5.2943	2.4731	5.7435	4.1228		1.8640
H11	2.6273	3.8476	2.1083	4.5135	1.0852	4.5312	3.0985	5.5637	4.3070	1.8640

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	127.173	O1	C2	H6	109.993
O1	C3	C5	121.885	O1	C3	H7	114.420
C2	O1	C3	117.936	C2	C4	H8	119.191
C2	C4	H9	123.172	C3	C5	H10	119.997
C3	C5	H11	121.498	C4	C2	H6	122.831
C5	C3	H7	123.609	H8	C4	H9	117.627
H10	C5	H11	118.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.451
2	C	0.133
3	C	0.137
4	C	-0.449
5	C	-0.433
6	H	0.180
7	H	0.173
8	H	0.176
9	H	0.177
10	H	0.174
11	H	0.183

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

	x	y	z	Total
	0.357	0.697	0.296	0.837
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.478	-1.750	0.547
y	-1.750	-29.056	1.006
z	0.547	1.006	-31.675

Traceless
	x	y	z
x	3.888	-1.750	0.547
y	-1.750	0.020	1.006
z	0.547	1.006	-3.908

Polar
3z²-r²	-7.816
x²-y²	2.579
xy	-1.750
xz	0.547
yz	1.006

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

	x	y	z
x	9.998	0.290	0.668
y	0.290	6.189	0.288
z	0.668	0.288	3.633

<r²> (average value of r²) Å²

<r²>	129.374
(<r²>)^1/2	11.374

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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