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/TZVP

	hartrees
Energy at 0K	-231.197687
Energy at 298.15K
HF Energy	-231.197687
Nuclear repulsion energy	159.465416

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3141	3.89
2	A₁	3196	3052	3.19
3	A₁	3174	3031	21.58
4	A₁	1772	1692	3.40
5	A₁	1447	1381	0.54
6	A₁	1376	1315	5.74
7	A₁	1230	1175	20.90
8	A₁	878	839	2.63
9	A₁	533	509	0.16
10	A₁	241	230	0.00
11	A₂	971	927	0.00
12	A₂	877	838	0.00
13	A₂	720	687	0.00
14	A₂	17i	17i	0.00
15	B₁	984	940	36.84
16	B₁	883	843	150.95
17	B₁	699	668	8.82
18	B₁	80	77	1.55
19	B₂	3289	3141	1.21
20	B₂	3195	3051	0.32
21	B₂	3168	3026	6.74
22	B₂	1720	1642	508.12
23	B₂	1434	1370	65.57
24	B₂	1350	1289	17.33
25	B₂	1243	1188	517.86
26	B₂	1045	998	6.45
27	B₂	501	479	7.16

Unscaled Zero Point Vibrational Energy (zpe) 19639.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 18755.5 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/TZVP

A	B	C
1.18121	0.08439	0.07876

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.352
C2	1.176	-0.388
C3	-1.176	-0.388
C4	2.361	0.235
C5	-2.361	0.235
H6	1.103	-1.444
H7	-1.103	-1.444
H8	3.250	-0.341
H9	2.416	1.297
H10	-3.250	-0.341
H11	-2.416	1.297

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3900	1.3900	2.3642	2.3642	2.1082	2.1082	3.3236	2.5946	3.3236	2.5946
C2	1.3900		2.3527	1.3388	3.5921	1.0585	2.5123	2.0745	2.0926	4.4269	3.9684
C3	1.3900	2.3527		3.5921	1.3388	2.5123	1.0585	4.4269	3.9684	2.0745	2.0926
C4	2.3642	1.3388	3.5921		4.7226	2.0980	3.8500	1.0595	1.0640	5.6412	4.8943
C5	2.3642	3.5921	1.3388	4.7226		3.8500	2.0980	5.6412	4.8943	1.0595	1.0640
H6	2.1082	1.0585	2.5123	2.0980	3.8500		2.2067	2.4136	3.0398	4.4912	4.4614
H7	2.1082	2.5123	1.0585	3.8500	2.0980	2.2067		4.4912	4.4614	2.4136	3.0398
H8	3.3236	2.0745	4.4269	1.0595	5.6412	2.4136	4.4912		1.8389	6.5007	5.8989
H9	2.5946	2.0926	3.9684	1.0640	4.8943	3.0398	4.4614	1.8389		5.8989	4.8326
H10	3.3236	4.4269	2.0745	5.6412	1.0595	4.4912	2.4136	6.5007	5.8989		1.8389
H11	2.5946	3.9684	2.0926	4.8943	1.0640	4.4614	3.0398	5.8989	4.8326	1.8389

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	120.076	O1	C2	H6	118.234
O1	C3	C5	120.076	O1	C3	H7	118.234
C2	O1	C3	115.621	C2	C4	H8	119.314
C2	C4	H9	120.695	C3	C5	H10	119.314
C3	C5	H11	120.695	C4	C2	H6	121.690
C5	C3	H7	121.690	H8	C4	H9	119.991
H10	C5	H11	119.991

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.151
2	C	0.017
3	C	0.017
4	C	-0.313
5	C	-0.313
6	H	0.100
7	H	0.100
8	H	0.132
9	H	0.140
10	H	0.132
11	H	0.140

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	-1.405	1.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.278	0.000	0.000
y	0.000	-27.607	0.000
z	0.000	0.000	-27.569

Traceless
	x	y	z
x	-6.690	0.000	0.000
y	0.000	3.316	0.000
z	0.000	0.000	3.374

Polar
3z²-r²	6.748
x²-y²	-6.671
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	4.746	0.000	0.000
y	0.000	12.861	0.000
z	0.000	0.000	6.689

<r²> (average value of r²) Å²

<r²>	146.976
(<r²>)^1/2	12.123

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-231.198506
Energy at 298.15K	-231.204654
HF Energy	-231.198506
Nuclear repulsion energy	162.206497

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3145	3.11
2	A	3290	3142	5.32
3	A	3231	3086	8.23
4	A	3198	3054	2.17
5	A	3197	3053	1.51
6	A	3172	3029	8.85
7	A	1745	1666	103.28
8	A	1714	1637	209.71
9	A	1450	1385	0.99
10	A	1435	1371	21.07
11	A	1376	1314	69.08
12	A	1347	1287	10.44
13	A	1266	1209	304.17
14	A	1155	1103	17.63
15	A	1027	981	37.07
16	A	1020	974	10.25
17	A	1007	962	32.38
18	A	921	879	62.29
19	A	898	858	14.31
20	A	883	843	71.06
21	A	754	720	9.16
22	A	724	692	4.01
23	A	600	573	2.33
24	A	469	448	3.56
25	A	295	281	1.52
26	A	204	194	8.81
27	A	100	95	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19885.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 18990.6 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/TZVP

A	B	C
0.53191	0.10763	0.09357

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.038	-0.802	0.065
C2	1.280	-0.488	-0.009
C3	-0.924	0.204	0.321
C4	1.806	0.721	-0.148
C5	-2.131	0.222	-0.216
H6	1.882	-1.387	0.047
H7	-0.574	0.945	1.036
H8	2.880	0.823	-0.191
H9	1.210	1.619	-0.242
H10	-2.836	0.989	0.072
H11	-2.443	-0.530	-0.928

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3563	1.3645	2.4005	2.3467	2.0067	2.0689	3.3499	2.7409	3.3220	2.6167
C2	1.3563		2.3328	1.3259	3.4895	1.0830	2.5651	2.0772	2.1215	4.3733	3.8350
C3	1.3645	2.3328		2.8170	1.3208	3.2365	1.0874	3.8879	2.6210	2.0819	2.0995
C4	2.4005	1.3259	2.8170		3.9682	2.1179	2.6672	1.0805	1.0823	4.6546	4.4975
C5	2.3467	3.4895	1.3208	3.9682		4.3308	2.1241	5.0469	3.6207	1.0807	1.0823
H6	2.0067	1.0830	3.2365	2.1179	4.3308		3.5274	2.4364	3.0937	5.2820	4.5156
H7	2.0689	2.5651	1.0874	2.6672	2.1241	3.5274		3.6677	2.2953	2.4592	3.0867
H8	3.3499	2.0772	3.8879	1.0805	5.0469	2.4364	3.6677		1.8517	5.7250	5.5424
H9	2.7409	2.1215	2.6210	1.0823	3.6207	3.0937	2.2953	1.8517		4.1066	4.2937
H10	3.3220	4.3733	2.0819	4.6546	1.0807	5.2820	2.4592	5.7250	4.1066		1.8606
H11	2.6167	3.8350	2.0995	4.4975	1.0823	4.5156	3.0867	5.5424	4.2937	1.8606

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	127.016	O1	C2	H6	110.204
O1	C3	C5	121.822	O1	C3	H7	114.610
C2	O1	C3	118.050	C2	C4	H8	119.005
C2	C4	H9	123.206	C3	C5	H10	119.864
C3	C5	H11	121.455	C4	C2	H6	122.774
C5	C3	H7	123.481	H8	C4	H9	117.779
H10	C5	H11	118.668

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.175
2	C	0.040
3	C	-0.036
4	C	-0.373
5	C	-0.294
6	H	0.131
7	H	0.138
8	H	0.140
9	H	0.157
10	H	0.131
11	H	0.142

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

	x	y	z	Total
	0.315	0.704	0.257	0.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.123	-1.864	0.491
y	-1.864	-29.801	1.131
z	0.491	1.131	-32.588

Traceless
	x	y	z
x	4.072	-1.864	0.491
y	-1.864	0.055	1.131
z	0.491	1.131	-4.126

Polar
3z²-r²	-8.252
x²-y²	2.678
xy	-1.864
xz	0.491
yz	1.131

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

	x	y	z
x	10.780	0.533	0.562
y	0.533	7.065	0.064
z	0.562	0.064	5.348

<r²> (average value of r²) Å²

<r²>	129.245
(<r²>)^1/2	11.369

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

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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