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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-230.901946
Energy at 298.15K	-230.907856
HF Energy	-230.901946
Nuclear repulsion energy	160.281510

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3172	5.23
2	A	3215	3169	7.40
3	A	3148	3103	10.15
4	A	3129	3084	1.27
5	A	3127	3083	3.85
6	A	3095	3051	12.93
7	A	1681	1657	87.32
8	A	1661	1637	161.47
9	A	1410	1390	1.36
10	A	1392	1372	20.36
11	A	1338	1318	52.28
12	A	1297	1279	4.75
13	A	1219	1201	244.63
14	A	1115	1099	13.54
15	A	990	976	27.67
16	A	965	951	9.97
17	A	946	933	33.07
18	A	858	846	12.34
19	A	815	803	45.42
20	A	796	785	52.00
21	A	711	701	3.76
22	A	694	684	2.17
23	A	577	568	2.19
24	A	441	435	2.00
25	A	280	276	1.51
26	A	212	209	8.28
27	A	97	96	0.16

Unscaled Zero Point Vibrational Energy (zpe) 19212.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18938.1 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 PBEPBE/6-31G*

A	B	C
0.53577	0.10424	0.09050

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.049	-0.796	0.043
C2	1.293	-0.500	0.011
C3	-0.931	0.235	0.289
C4	1.860	0.707	-0.149
C5	-2.182	0.214	-0.186
H6	1.872	-1.421	0.123
H7	-0.536	1.023	0.945
H8	2.949	0.787	-0.139
H9	1.285	1.621	-0.313
H10	-2.884	1.001	0.098
H11	-2.532	-0.585	-0.845

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3748	1.3791	2.4380	2.3715	2.0219	2.0878	3.3954	2.7836	3.3568	2.6446
C2	1.3748		2.3583	1.3433	3.5533	1.0942	2.5561	2.1026	2.1453	4.4389	3.9197
C3	1.3791	2.3583		2.8643	1.3392	3.2598	1.0979	3.9420	2.6814	2.1066	2.1263
C4	2.4380	1.3433	2.8643		4.0729	2.1459	2.6526	1.0916	1.0924	4.7596	4.6306
C5	2.3715	3.5533	1.3392	4.0729		4.3828	2.1549	5.1635	3.7436	1.0916	1.0928
H6	2.0219	1.0942	3.2598	2.1459	4.3828		3.5278	2.4708	3.1290	5.3371	4.5854
H7	2.0878	2.5561	1.0979	2.6526	2.1549	3.5278		3.6569	2.2922	2.4961	3.1255
H8	3.3954	2.1026	3.9420	1.0916	5.1635	2.4708	3.6569		1.8699	5.8415	5.6935
H9	2.7836	2.1453	2.6814	1.0924	3.7436	3.1290	2.2922	1.8699		4.2342	4.4395
H10	3.3568	4.4389	2.1066	4.7596	1.0916	5.3371	2.4961	5.8415	4.2342		1.8782
H11	2.6446	3.9197	2.1263	4.6306	1.0928	4.5854	3.1255	5.6935	4.4395	1.8782

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	127.520	O1	C2	H6	109.425
O1	C3	C5	121.483	O1	C3	H7	114.412
C2	O1	C3	117.821	C2	C4	H8	119.070
C2	C4	H9	123.138	C3	C5	H10	119.798
C3	C5	H11	121.599	C4	C2	H6	123.049
C5	C3	H7	124.010	H8	C4	H9	117.775
H10	C5	H11	118.595

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.388
2	C	0.116
3	C	0.124
4	C	-0.406
5	C	-0.398
6	H	0.156
7	H	0.154
8	H	0.159
9	H	0.161
10	H	0.159
11	H	0.164

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

	x	y	z	Total
	0.331	0.601	0.266	0.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.813	-1.557	0.548
y	-1.557	-28.959	0.888
z	0.548	0.888	-32.001

Traceless
	x	y	z
x	3.667	-1.557	0.548
y	-1.557	0.449	0.888
z	0.548	0.888	-4.115

Polar
3z²-r²	-8.231
x²-y²	2.145
xy	-1.557
xz	0.548
yz	0.888

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

	x	y	z
x	10.953	0.287	0.576
y	0.287	6.354	0.294
z	0.576	0.294	3.562

<r²> (average value of r²) Å²

<r²>	132.167
(<r²>)^1/2	11.496

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-230.901945
Energy at 298.15K	-230.907852
HF Energy	-230.901945
Nuclear repulsion energy	160.244579

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3172	5.27
2	A	3216	3170	7.34
3	A	3148	3103	10.13
4	A	3129	3084	1.57
5	A	3128	3083	3.57
6	A	3096	3052	12.86
7	A	1681	1657	87.48
8	A	1660	1637	161.22
9	A	1410	1389	1.32
10	A	1391	1371	20.19
11	A	1337	1318	52.19
12	A	1297	1279	4.68
13	A	1218	1201	245.69
14	A	1115	1099	13.48
15	A	989	975	27.79
16	A	964	950	9.88
17	A	946	933	33.25
18	A	858	845	12.36
19	A	815	803	45.31
20	A	796	785	52.18
21	A	710	700	3.76
22	A	694	684	2.19
23	A	576	568	2.18
24	A	440	434	2.01
25	A	278	274	1.49
26	A	212	209	8.30
27	A	97	96	0.16

Unscaled Zero Point Vibrational Energy (zpe) 19209.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 18935.2 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 PBEPBE/6-31G*

A	B	C
0.53658	0.10410	0.09040

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.050	-0.795	0.042
C2	1.293	-0.500	0.011
C3	-0.932	0.236	0.289
C4	1.863	0.706	-0.149
C5	-2.184	0.214	-0.186
H6	1.870	-1.422	0.124
H7	-0.537	1.024	0.943
H8	2.951	0.784	-0.138
H9	1.289	1.621	-0.315
H10	-2.885	1.000	0.098
H11	-2.532	-0.586	-0.843

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3752	1.3794	2.4389	2.3715	2.0216	2.0880	3.3960	2.7850	3.3569	2.6441
C2	1.3752		2.3595	1.3433	3.5546	1.0942	2.5570	2.1024	2.1454	4.4403	3.9207
C3	1.3794	2.3595		2.8670	1.3392	3.2602	1.0978	3.9445	2.6853	2.1066	2.1262
C4	2.4389	1.3433	2.8670		4.0763	2.1459	2.6551	1.0916	1.0924	4.7635	4.6336
C5	2.3715	3.5546	1.3392	4.0763		4.3828	2.1549	5.1668	3.7487	1.0915	1.0928
H6	2.0216	1.0942	3.2602	2.1459	4.3828		3.5284	2.4706	3.1290	5.3374	4.5848
H7	2.0880	2.5570	1.0978	2.6551	2.1549	3.5284		3.6596	2.2960	2.4963	3.1254
H8	3.3960	2.1024	3.9445	1.0916	5.1668	2.4706	3.6596		1.8698	5.8456	5.6963
H9	2.7850	2.1454	2.6853	1.0924	3.7487	3.1290	2.2960	1.8698		4.2401	4.4442
H10	3.3569	4.4403	2.1066	4.7635	1.0915	5.3374	2.4963	5.8456	4.2401		1.8782
H11	2.6441	3.9207	2.1262	4.6336	1.0928	4.5848	3.1254	5.6963	4.4442	1.8782

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	127.569	O1	C2	H6	109.375
O1	C3	C5	121.459	O1	C3	H7	114.419
C2	O1	C3	117.866	C2	C4	H8	119.053
C2	C4	H9	123.153	C3	C5	H10	119.800
C3	C5	H11	121.590	C4	C2	H6	123.050
C5	C3	H7	124.026	H8	C4	H9	117.776
H10	C5	H11	118.602

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.389
2	C	0.116
3	C	0.125
4	C	-0.406
5	C	-0.398
6	H	0.156
7	H	0.154
8	H	0.159
9	H	0.161
10	H	0.159
11	H	0.164

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

	x	y	z	Total
	0.332	0.602	0.266	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.811	-1.553	0.548
y	-1.553	-28.954	0.884
z	0.548	0.884	-32.004

Traceless
	x	y	z
x	3.668	-1.553	0.548
y	-1.553	0.454	0.884
z	0.548	0.884	-4.122

Polar
3z²-r²	-8.244
x²-y²	2.143
xy	-1.553
xz	0.548
yz	0.884

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

	x	y	z
x	10.963	0.290	0.575
y	0.290	6.354	0.292
z	0.575	0.292	3.560

<r²> (average value of r²) Å²

<r²>	132.270
(<r²>)^1/2	11.501

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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