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 B3LYP/CEP-31G*

	hartrees
Energy at 0K	-42.109737
Energy at 298.15K	-42.115379
Nuclear repulsion energy	85.037646

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3149	22.66
2	A₁	3178	3069	3.32
3	A₁	3150	3042	39.39
4	A₁	1741	1681	2.16
5	A₁	1416	1368	0.61
6	A₁	1337	1291	4.94
7	A₁	1183	1142	22.41
8	A₁	841	812	1.53
9	A₁	509	492	0.10
10	A₁	225	217	0.01
11	A₂	938	905	0.00
12	A₂	821	793	0.00
13	A₂	697	673	0.00
14	A₂	122	118	0.00
15	B₁	951	918	101.56
16	B₁	826	798	150.81
17	B₁	668	645	14.03
18	B₁	84	81	1.50
19	B₂	3261	3149	9.45
20	B₂	3177	3068	1.69
21	B₂	3142	3034	6.43
22	B₂	1690	1632	434.85
23	B₂	1404	1356	73.39
24	B₂	1303	1258	13.87
25	B₂	1205	1164	495.94
26	B₂	997	963	0.81
27	B₂	470	453	8.29

Unscaled Zero Point Vibrational Energy (zpe) 19296.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 18634.7 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 B3LYP/CEP-31G*

A	B	C
1.12637	0.08136	0.07588

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.336
C2	1.181	-0.380
C3	-1.181	-0.380
C4	2.391	0.249
C5	-2.391	0.249
H6	1.070	-1.472
H7	-1.070	-1.472
H8	3.303	-0.354
H9	2.467	1.340
H10	-3.303	-0.354
H11	-2.467	1.340

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3806	1.3806	2.3922	2.3922	2.1008	2.1008	3.3744	2.6638	3.3744	2.6638
C2	1.3806		2.3613	1.3636	3.6262	1.0979	2.5017	2.1228	2.1476	4.4839	4.0329
C3	1.3806	2.3613		3.6262	1.3636	2.5017	1.0979	4.4839	4.0329	2.1228	2.1476
C4	2.3922	1.3636	3.6262		4.7813	2.1692	3.8650	1.0936	1.0934	5.7257	4.9790
C5	2.3922	3.6262	1.3636	4.7813		3.8650	2.1692	5.7257	4.9790	1.0936	1.0934
H6	2.1008	1.0979	2.5017	2.1692	3.8650		2.1401	2.4976	3.1397	4.5140	4.5188
H7	2.1008	2.5017	1.0979	3.8650	2.1692	2.1401		4.5140	4.5188	2.4976	3.1397
H8	3.3744	2.1228	4.4839	1.0936	5.7257	2.4976	4.5140		1.8883	6.6065	6.0140
H9	2.6638	2.1476	4.0329	1.0934	4.9790	3.1397	4.5188	1.8883		6.0140	4.9349
H10	3.3744	4.4839	2.1228	5.7257	1.0936	4.5140	2.4976	6.6065	6.0140		1.8883
H11	2.6638	4.0329	2.1476	4.9790	1.0934	4.5188	3.1397	6.0140	4.9349	1.8883

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	121.326	O1	C2	H6	115.439
O1	C3	C5	121.326	O1	C3	H7	115.439
C2	O1	C3	117.559	C2	C4	H8	119.110
C2	C4	H9	121.481	C3	C5	H10	119.110
C3	C5	H11	121.481	C4	C2	H6	123.234
C5	C3	H7	123.234	H8	C4	H9	119.409
H10	C5	H11	119.409

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.073
2	C	-0.190
3	C	-0.190
4	C	-0.403
5	C	-0.403
6	H	0.213
7	H	0.213
8	H	0.187
9	H	0.231
10	H	0.187
11	H	0.231

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	-1.554	1.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.274	0.000	0.000
y	0.000	-27.136	0.000
z	0.000	0.000	-26.578

Traceless
	x	y	z
x	-7.417	0.000	0.000
y	0.000	3.290	0.000
z	0.000	0.000	4.127

Polar
3z²-r²	8.255
x²-y²	-7.138
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	3.487	0.000	0.000
y	0.000	13.244	0.000
z	0.000	0.000	5.801

<r²> (average value of r²) Å²

<r²>	121.979
(<r²>)^1/2	11.044

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-42.111053
Energy at 298.15K	-42.116957
HF Energy	-42.111053
Nuclear repulsion energy	86.411343

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3150	24.71
2	A	3258	3146	12.76
3	A	3208	3098	11.18
4	A	3179	3070	8.49
5	A	3173	3064	1.50
6	A	3159	3051	7.79
7	A	1714	1655	101.83
8	A	1689	1631	182.38
9	A	1424	1375	2.43
10	A	1402	1354	23.75
11	A	1349	1303	66.91
12	A	1305	1260	4.90
13	A	1228	1186	314.03
14	A	1115	1076	22.26
15	A	993	959	35.27
16	A	976	942	16.37
17	A	961	928	69.46
18	A	860	830	19.83
19	A	843	814	62.34
20	A	819	791	81.03
21	A	711	686	7.30
22	A	696	672	2.16
23	A	577	557	1.91
24	A	438	423	2.56
25	A	281	271	1.61
26	A	203	196	10.75
27	A	88	85	0.14

Unscaled Zero Point Vibrational Energy (zpe) 19453.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 18785.9 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 B3LYP/CEP-31G*

A	B	C
0.52736	0.10272	0.08908

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.052	-0.800	0.053
C2	1.297	-0.511	0.008
C3	-0.929	0.247	0.287
C4	1.878	0.714	-0.148
C5	-2.204	0.212	-0.190
H6	1.878	-1.433	0.099
H7	-0.537	1.040	0.935
H8	2.969	0.773	-0.159
H9	1.309	1.635	-0.292
H10	-2.899	1.013	0.082
H11	-2.551	-0.602	-0.833

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3802	1.3860	2.4606	2.3911	2.0318	2.0974	3.4126	2.8110	3.3755	2.6591
C2	1.3802		2.3682	1.3642	3.5807	1.0937	2.5746	2.1148	2.1671	4.4648	3.9400
C3	1.3860	2.3682		2.8783	1.3622	3.2771	1.0961	3.9588	2.6965	2.1236	2.1464
C4	2.4606	1.3642	2.8783		4.1129	2.1607	2.6664	1.0933	1.0924	4.7916	4.6706
C5	2.3911	3.5807	1.3622	4.1129		4.4112	2.1750	5.2040	3.7920	1.0942	1.0936
H6	2.0318	1.0937	3.2771	2.1607	4.4112		3.5563	2.4743	3.1449	5.3670	4.6022
H7	2.0974	2.5746	1.0961	2.6664	2.1750	3.5563		3.6824	2.2948	2.5116	3.1427
H8	3.4126	2.1148	3.9588	1.0933	5.2040	2.4743	3.6824		1.8755	5.8782	5.7289
H9	2.8110	2.1671	2.6965	1.0924	3.7920	3.1449	2.2948	1.8755		4.2704	4.4944
H10	3.3755	4.4648	2.1236	4.7916	1.0942	5.3670	2.5116	5.8782	4.2704		1.8877
H11	2.6591	3.9400	2.1464	4.6706	1.0936	4.6022	3.1427	5.7289	4.4944	1.8877

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	127.422	O1	C2	H6	109.888
O1	C3	C5	120.922	O1	C3	H7	114.843
C2	O1	C3	117.761	C2	C4	H8	118.341
C2	C4	H9	123.426	C3	C5	H10	119.257
C3	C5	H11	121.467	C4	C2	H6	122.682
C5	C3	H7	124.079	H8	C4	H9	118.210
H10	C5	H11	119.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.059
2	C	-0.161
3	C	-0.229
4	C	-0.484
5	C	-0.453
6	H	0.259
7	H	0.251
8	H	0.217
9	H	0.234
10	H	0.190
11	H	0.233

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

	x	y	z	Total
	0.363	0.758	0.314	0.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.467	-1.920	0.626
y	-1.920	-28.853	1.225
z	0.626	1.225	-32.754

Traceless
	x	y	z
x	4.337	-1.920	0.626
y	-1.920	0.758	1.225
z	0.626	1.225	-5.094

Polar
3z²-r²	-10.189
x²-y²	2.386
xy	-1.920
xz	0.626
yz	1.225

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

	x	y	z
x	10.886	0.705	0.564
y	0.705	6.399	0.066
z	0.564	0.066	4.089

<r²> (average value of r²) Å²

<r²>	108.747
(<r²>)^1/2	10.428

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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