CCCBDB calculation results Page

using model chemistry: M06-2X/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-229.817283
Energy at 298.15K
HF Energy	-229.817283
Nuclear repulsion energy	160.240839

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 M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.814	0.053
C2	1.314	-0.489	-0.003
C3	-0.952	0.217	0.324
C4	1.835	0.724	-0.149
C5	-2.162	0.221	-0.211
H6	1.910	-1.388	0.082
H7	-0.595	0.964	1.029
H8	2.909	0.845	-0.166
H9	1.229	1.611	-0.280
H10	-2.880	0.983	0.059
H11	-2.456	-0.546	-0.915

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3947	1.4018	2.4343	2.3754	2.0336	2.1016	3.3917	2.7573	3.3602	2.6158
C2	1.3947		2.3956	1.3278	3.5544	1.0819	2.6114	2.0855	2.1195	4.4456	3.8792
C3	1.4018	2.3956		2.8719	1.3239	3.2896	1.0865	3.9424	2.6575	2.0921	2.0931
C4	2.4343	1.3278	2.8719		4.0297	2.1256	2.7114	1.0811	1.0825	4.7274	4.5402
C5	2.3754	3.5544	1.3239	4.0297		4.3884	2.1316	5.1103	3.6656	1.0811	1.0820
H6	2.0336	1.0819	3.2896	2.1256	4.3884		3.5636	2.4587	3.0964	5.3448	4.5566
H7	2.1016	2.6114	1.0865	2.7114	2.1316	3.5636		3.7047	2.3361	2.4822	3.0853
H8	3.3917	2.0855	3.9424	1.0811	5.1103	2.4587	3.7047		1.8506	5.7959	5.5930
H9	2.7573	2.1195	2.6575	1.0825	3.6656	3.0964	2.3361	1.8506		4.1707	4.3167
H10	3.3602	4.4456	2.0921	4.7274	1.0811	5.3448	2.4822	5.7959	4.1707		1.8622
H11	2.6158	3.8792	2.0931	4.5402	1.0820	4.5566	3.0853	5.5930	4.3167	1.8622

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	126.778	O1	C2	H6	109.748
O1	C3	C5	121.234	O1	C3	H7	114.666
C2	O1	C3	117.880	C2	C4	H8	119.588
C2	C4	H9	122.800	C3	C5	H10	120.565
C3	C5	H11	120.588	C4	C2	H6	123.472
C5	C3	H7	124.045	H8	C4	H9	117.592
H10	C5	H11	118.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.552
2	C	0.078
3	C	0.087
4	C	-0.467
5	C	-0.447
6	H	0.234
7	H	0.216
8	H	0.211
9	H	0.209
10	H	0.208
11	H	0.222

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

	x	y	z	Total
	0.383	1.019	0.279	1.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.107	-1.949	0.650
y	-1.949	-29.778	1.084
z	0.650	1.084	-32.397

Traceless
	x	y	z
x	4.981	-1.949	0.650
y	-1.949	-0.526	1.084
z	0.650	1.084	-4.454

Polar
3z²-r²	-8.909
x²-y²	3.671
xy	-1.949
xz	0.650
yz	1.084

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>	131.704
(<r²>)^1/2	11.476

	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: M06-2X/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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