CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-231.123233
Energy at 298.15K	-231.128975
Nuclear repulsion energy	158.756159

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3164	4.27
2	A₁	3198	3071	1.27
3	A₁	3172	3046	25.99
4	A₁	1749	1679	3.01
5	A₁	1434	1377	0.53
6	A₁	1357	1303	6.04
7	A₁	1215	1166	19.79
8	A₁	868	833	2.18
9	A₁	522	501	0.15
10	A₁	230	220	0.00
11	A₂	963	925	0.00
12	A₂	859	825	0.00
13	A₂	712	684	0.00
14	A₂	103	99	0.00
15	B₁	974	935	55.16
16	B₁	862	827	137.39
17	B₁	685	657	13.60
18	B₁	85	82	1.58
19	B₂	3295	3164	1.18
20	B₂	3198	3070	0.48
21	B₂	3167	3041	6.38
22	B₂	1700	1632	510.03
23	B₂	1426	1369	76.80
24	B₂	1334	1281	22.08
25	B₂	1240	1191	452.89
26	B₂	1031	990	3.34
27	B₂	488	469	7.18

Unscaled Zero Point Vibrational Energy (zpe) 19580.7 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18799.5 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 B3PW91/6-31+G**

A	B	C
1.16762	0.08363	0.07804

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.326
C2	1.171	-0.373
C3	-1.171	-0.373
C4	2.354	0.238
C5	-2.354	0.238
H6	1.063	-1.458
H7	-1.063	-1.458
H8	3.260	-0.355
H9	2.435	1.320
H10	-3.260	-0.355
H11	-2.435	1.320

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3639	1.3639	2.3557	2.3557	2.0763	2.0763	3.3306	2.6302	3.3306	2.6302
C2	1.3639		2.3423	1.3317	3.5780	1.0896	2.4838	2.0893	2.1129	4.4316	3.9840
C3	1.3639	2.3423		3.5780	1.3317	2.4838	1.0896	4.4316	3.9840	2.0893	2.1129
C4	2.3557	1.3317	3.5780		4.7083	2.1312	3.8153	1.0829	1.0844	5.6457	4.9099
C5	2.3557	3.5780	1.3317	4.7083		3.8153	2.1312	5.6457	4.9099	1.0829	1.0844
H6	2.0763	1.0896	2.4838	2.1312	3.8153		2.1270	2.4583	3.0976	4.4624	4.4670
H7	2.0763	2.4838	1.0896	3.8153	2.1312	2.1270		4.4624	4.4670	2.4583	3.0976
H8	3.3306	2.0893	4.4316	1.0829	5.6457	2.4583	4.4624		1.8666	6.5208	5.9365
H9	2.6302	2.1129	3.9840	1.0844	4.9099	3.0976	4.4670	1.8666		5.9365	4.8703
H10	3.3306	4.4316	2.0893	5.6457	1.0829	4.4624	2.4583	6.5208	5.9365		1.8666
H11	2.6302	3.9840	2.1129	4.9099	1.0844	4.4670	3.0976	5.9365	4.8703	1.8666

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	121.827	O1	C2	H6	115.159
O1	C3	C5	121.827	O1	C3	H7	115.159
C2	O1	C3	118.339	C2	C4	H8	119.465
C2	C4	H9	121.628	C3	C5	H10	119.465
C3	C5	H11	121.628	C4	C2	H6	123.014
C5	C3	H7	123.014	H8	C4	H9	118.907
H10	C5	H11	118.907

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.269
2	C	0.030
3	C	0.030
4	C	-0.356
5	C	-0.356
6	H	0.139
7	H	0.139
8	H	0.157
9	H	0.165
10	H	0.157
11	H	0.165

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	-1.373	1.373
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.629	0.000	0.000
y	0.000	-27.684	0.000
z	0.000	0.000	-27.599

Traceless
	x	y	z
x	-6.988	0.000	0.000
y	0.000	3.431	0.000
z	0.000	0.000	3.558

Polar
3z²-r²	7.115
x²-y²	-6.946
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	148.250
(<r²>)^1/2	12.176

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-231.123095
Energy at 298.15K	-231.129138
HF Energy	-231.123095
Nuclear repulsion energy	161.324194

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3160	3.68
2	A	3289	3158	5.43
3	A	3229	3100	8.21
4	A	3197	3069	3.11
5	A	3195	3067	1.30
6	A	3178	3051	8.52
7	A	1721	1653	104.27
8	A	1698	1630	216.24
9	A	1438	1380	1.40
10	A	1420	1364	28.01
11	A	1366	1312	79.09
12	A	1327	1274	5.99
13	A	1256	1206	285.22
14	A	1142	1097	16.70
15	A	1016	975	29.29
16	A	994	954	8.27
17	A	982	943	44.32
18	A	887	852	43.91
19	A	877	842	31.57
20	A	858	823	67.90
21	A	732	702	8.17
22	A	716	687	4.28
23	A	590	566	2.24
24	A	454	436	3.10
25	A	280	269	1.29
26	A	209	201	9.35
27	A	95	91	0.33

Unscaled Zero Point Vibrational Energy (zpe) 19716.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18930.2 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 B3PW91/6-31+G**

A	B	C
0.54095	0.10551	0.09177

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.788	0.050
C2	1.286	-0.496	0.007
C3	-0.930	0.229	0.298
C4	1.847	0.705	-0.149
C5	-2.166	0.212	-0.195
H6	1.866	-1.409	0.103
H7	-0.555	1.002	0.966
H8	2.928	0.780	-0.155
H9	1.274	1.615	-0.294
H10	-2.866	0.991	0.085
H11	-2.499	-0.574	-0.864

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3645	1.3694	2.4192	2.3566	2.0112	2.0740	3.3683	2.7633	3.3335	2.6264
C2	1.3645		2.3496	1.3354	3.5299	1.0854	2.5601	2.0859	2.1327	4.4106	3.8849
C3	1.3694	2.3496		2.8524	1.3309	3.2459	1.0889	3.9229	2.6704	2.0910	2.1110
C4	2.4192	1.3354	2.8524		4.0433	2.1295	2.6643	1.0835	1.0842	4.7267	4.5863
C5	2.3566	3.5299	1.3309	4.0433		4.3559	2.1375	5.1255	3.7169	1.0835	1.0847
H6	2.0112	1.0854	3.2459	2.1295	4.3559		3.5237	2.4468	3.1067	5.3052	4.5483
H7	2.0740	2.5601	1.0889	2.6643	2.1375	3.5237		3.6650	2.3043	2.4730	3.1007
H8	3.3683	2.0859	3.9229	1.0835	5.1255	2.4468	3.6650		1.8571	5.8019	5.6379
H9	2.7633	2.1327	2.6704	1.0842	3.7169	3.1067	2.3043	1.8571		4.2040	4.3995
H10	3.3335	4.4106	2.0910	4.7267	1.0835	5.3052	2.4730	5.8019	4.2040		1.8666
H11	2.6264	3.8849	2.1110	4.5863	1.0847	4.5483	3.1007	5.6379	4.3995	1.8666

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	127.284	O1	C2	H6	109.835
O1	C3	C5	121.545	O1	C3	H7	114.578
C2	O1	C3	118.506	C2	C4	H8	118.795
C2	C4	H9	123.302	C3	C5	H10	119.660
C3	C5	H11	121.504	C4	C2	H6	122.873
C5	C3	H7	123.785	H8	C4	H9	117.888
H10	C5	H11	118.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.263
2	C	-0.067
3	C	-0.079
4	C	-0.251
5	C	-0.293
6	H	0.156
7	H	0.153
8	H	0.163
9	H	0.157
10	H	0.158
11	H	0.166

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

	x	y	z	Total
	0.342	0.704	0.271	0.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.215	-1.776	0.570
y	-1.776	-29.694	1.085
z	0.570	1.085	-33.033

Traceless
	x	y	z
x	4.149	-1.776	0.570
y	-1.776	0.430	1.085
z	0.570	1.085	-4.579

Polar
3z²-r²	-9.157
x²-y²	2.480
xy	-1.776
xz	0.570
yz	1.085

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

	x	y	z
x	11.475	0.599	0.507
y	0.599	7.235	0.013
z	0.507	0.013	5.731

<r²> (average value of r²) Å²

<r²>	131.161
(<r²>)^1/2	11.453

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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