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 B1B95/6-31+G**

	hartrees
Energy at 0K	-231.105508
Energy at 298.15K	-231.111238
Nuclear repulsion energy	159.059038

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3162	4.55
2	A₁	3208	3069	1.56
3	A₁	3182	3044	25.46
4	A₁	1760	1683	2.77
5	A₁	1431	1369	0.59
6	A₁	1354	1295	6.02
7	A₁	1216	1164	20.15
8	A₁	867	829	2.23
9	A₁	520	498	0.19
10	A₁	227	217	0.00
11	A₂	965	923	0.00
12	A₂	861	823	0.00
13	A₂	712	681	0.00
14	A₂	100	96	0.00
15	B₁	975	933	52.25
16	B₁	863	826	134.54
17	B₁	686	656	12.84
18	B₁	85	81	1.60
19	B₂	3305	3162	1.29
20	B₂	3207	3068	0.63
21	B₂	3177	3039	6.24
22	B₂	1711	1637	516.38
23	B₂	1424	1363	82.40
24	B₂	1333	1275	21.22
25	B₂	1246	1191	454.74
26	B₂	1029	984	2.75
27	B₂	485	463	6.92

Unscaled Zero Point Vibrational Energy (zpe) 19616.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18764.7 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 B1B95/6-31+G**

A	B	C
1.17233	0.08396	0.07835

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.327
C2	1.169	-0.372
C3	-1.169	-0.372
C4	2.350	0.237
C5	-2.350	0.237
H6	1.058	-1.455
H7	-1.058	-1.455
H8	3.254	-0.355
H9	2.430	1.316
H10	-3.254	-0.355
H11	-2.430	1.316

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3619	1.3619	2.3513	2.3513	2.0719	2.0719	3.3249	2.6242	3.3249	2.6242
C2	1.3619		2.3376	1.3287	3.5707	1.0877	2.4762	2.0855	2.1080	4.4230	3.9757
C3	1.3619	2.3376		3.5707	1.3287	2.4762	1.0877	4.4230	3.9757	2.0855	2.1080
C4	2.3513	1.3287	3.5707		4.6992	2.1278	3.8046	1.0811	1.0826	5.6349	4.9004
C5	2.3513	3.5707	1.3287	4.6992		3.8046	2.1278	5.6349	4.9004	1.0811	1.0826
H6	2.0719	1.0877	2.4762	2.1278	3.8046		2.1169	2.4555	3.0920	4.4505	4.4553
H7	2.0719	2.4762	1.0877	3.8046	2.1278	2.1169		4.4505	4.4553	2.4555	3.0920
H8	3.3249	2.0855	4.4230	1.0811	5.6349	2.4555	4.4505		1.8637	6.5083	5.9253
H9	2.6242	2.1080	3.9757	1.0826	4.9004	3.0920	4.4553	1.8637		5.9253	4.8608
H10	3.3249	4.4230	2.0855	5.6349	1.0811	4.4505	2.4555	6.5083	5.9253		1.8637
H11	2.6242	3.9757	2.1080	4.9004	1.0826	4.4553	3.0920	5.9253	4.8608	1.8637

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	121.824	O1	C2	H6	115.063
O1	C3	C5	121.824	O1	C3	H7	115.063
C2	O1	C3	118.230	C2	C4	H8	119.501
C2	C4	H9	121.572	C3	C5	H10	119.501
C3	C5	H11	121.572	C4	C2	H6	123.113
C5	C3	H7	123.113	H8	C4	H9	118.927
H10	C5	H11	118.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.290
2	C	0.063
3	C	0.063
4	C	-0.362
5	C	-0.362
6	H	0.133
7	H	0.133
8	H	0.151
9	H	0.159
10	H	0.151
11	H	0.159

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	-1.367	1.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.602	0.000	0.000
y	0.000	-27.739	0.000
z	0.000	0.000	-27.701

Traceless
	x	y	z
x	-6.881	0.000	0.000
y	0.000	3.412	0.000
z	0.000	0.000	3.469

Polar
3z²-r²	6.938
x²-y²	-6.862
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	5.235	0.000	0.000
y	0.000	13.397	0.000
z	0.000	0.000	6.858

<r²> (average value of r²) Å²

<r²>	147.759
(<r²>)^1/2	12.156

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-231.102604
Energy at 298.15K	-231.108674
HF Energy	-231.102604
Nuclear repulsion energy	161.932851

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3168	3.58
2	A	3309	3166	5.61
3	A	3248	3107	8.12
4	A	3215	3076	2.31
5	A	3213	3073	2.31
6	A	3194	3056	8.36
7	A	1740	1665	110.17
8	A	1715	1640	217.58
9	A	1438	1376	0.70
10	A	1423	1361	31.85
11	A	1369	1309	88.74
12	A	1331	1273	7.80
13	A	1267	1212	277.13
14	A	1149	1099	17.81
15	A	1018	973	27.68
16	A	1005	961	7.78
17	A	992	949	39.24
18	A	895	856	47.58
19	A	886	847	26.95
20	A	865	828	68.91
21	A	737	705	7.80
22	A	721	690	3.77
23	A	586	560	2.14
24	A	452	433	3.24
25	A	287	274	1.22
26	A	212	203	9.15
27	A	95	91	0.36

Unscaled Zero Point Vibrational Energy (zpe) 19836.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 18975.3 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 B1B95/6-31+G**

A	B	C
0.54047	0.10680	0.09269

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.790	0.051
C2	1.283	-0.496	0.005
C3	-0.922	0.225	0.297
C4	1.830	0.708	-0.148
C5	-2.155	0.213	-0.194
H6	1.868	-1.402	0.097
H7	-0.543	0.997	0.960
H8	2.908	0.795	-0.157
H9	1.246	1.608	-0.288
H10	-2.850	0.993	0.084
H11	-2.489	-0.573	-0.859

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3603	1.3652	2.4083	2.3499	2.0079	2.0669	3.3573	2.7444	3.3245	2.6176
C2	1.3603		2.3385	1.3314	3.5159	1.0827	2.5446	2.0814	2.1242	4.3933	3.8703
C3	1.3652	2.3385		2.8300	1.3268	3.2364	1.0866	3.8987	2.6371	2.0854	2.1041
C4	2.4083	1.3314	2.8300		4.0165	2.1251	2.6350	1.0808	1.0819	4.6945	4.5611
C5	2.3499	3.5159	1.3268	4.0165		4.3446	2.1327	5.0964	3.6774	1.0809	1.0822
H6	2.0079	1.0827	3.2364	2.1251	4.3446		3.5091	2.4444	3.0977	5.2906	4.5366
H7	2.0669	2.5446	1.0866	2.6350	2.1327	3.5091		3.6325	2.2648	2.4681	3.0927
H8	3.3573	2.0814	3.8987	1.0808	5.0964	2.4444	3.6325		1.8544	5.7658	5.6114
H9	2.7444	2.1242	2.6371	1.0819	3.6774	3.0977	2.2648	1.8544		4.1582	4.3626
H10	3.3245	4.3933	2.0854	4.6945	1.0809	5.2906	2.4681	5.7658	4.1582		1.8631
H11	2.6176	3.8703	2.1041	4.5611	1.0822	4.5366	3.0927	5.6114	4.3626	1.8631

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	126.945	O1	C2	H6	110.032
O1	C3	C5	121.593	O1	C3	H7	114.444
C2	O1	C3	118.192	C2	C4	H8	118.915
C2	C4	H9	123.001	C3	C5	H10	119.678
C3	C5	H11	121.389	C4	C2	H6	123.017
C5	C3	H7	123.881	H8	C4	H9	118.067
H10	C5	H11	118.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.289
2	C	-0.038
3	C	-0.045
4	C	-0.257
5	C	-0.294
6	H	0.153
7	H	0.148
8	H	0.158
9	H	0.151
10	H	0.153
11	H	0.161

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

	x	y	z	Total
	0.345	0.704	0.262	0.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.226	-1.779	0.562
y	-1.779	-29.746	1.079
z	0.562	1.079	-33.027

Traceless
	x	y	z
x	4.160	-1.779	0.562
y	-1.779	0.380	1.079
z	0.562	1.079	-4.540

Polar
3z²-r²	-9.081
x²-y²	2.520
xy	-1.779
xz	0.562
yz	1.079

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

	x	y	z
x	11.294	0.583	0.509
y	0.583	7.202	0.016
z	0.509	0.016	5.695

<r²> (average value of r²) Å²

<r²>	130.051
(<r²>)^1/2	11.404

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

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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