CCCBDB calculation results Page

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at M06-2X/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-231.182235
Energy at 298.15K	-231.188420
HF Energy	-231.182235
Nuclear repulsion energy	162.400383

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3126	2.81
2	A	3270	3123	1.16
3	A	3216	3071	5.49
4	A	3193	3050	6.22
5	A	3178	3035	3.45
6	A	3170	3028	1.69
7	A	1741	1663	84.65
8	A	1721	1644	209.25
9	A	1443	1378	1.78
10	A	1424	1360	22.46
11	A	1370	1308	61.95
12	A	1338	1278	6.65
13	A	1269	1212	283.50
14	A	1152	1100	16.10
15	A	1034	987	24.53
16	A	1022	976	22.59
17	A	1013	968	24.63
18	A	920	879	55.13
19	A	895	855	12.80
20	A	885	846	64.75
21	A	750	717	7.67
22	A	732	699	1.79
23	A	597	570	2.78
24	A	465	444	3.10
25	A	311	297	1.40
26	A	208	198	8.15
27	A	104	99	0.57

Unscaled Zero Point Vibrational Energy (zpe) 19845.2 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18954.2 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 M06-2X/cc-pVTZ

A	B	C
0.53027	0.10832	0.09389

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.803	0.057
C2	1.282	-0.488	-0.004
C3	-0.922	0.209	0.314
C4	1.807	0.719	-0.148
C5	-2.135	0.221	-0.207
H6	1.884	-1.383	0.066
H7	-0.558	0.956	1.011
H8	2.881	0.819	-0.174
H9	1.207	1.610	-0.263
H10	-2.831	0.994	0.076
H11	-2.450	-0.543	-0.904

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3603	1.3667	2.4022	2.3462	2.0096	2.0663	3.3489	2.7346	3.3194	2.6069
C2	1.3603		2.3336	1.3243	3.4953	1.0812	2.5492	2.0721	2.1148	4.3727	3.8387
C3	1.3667	2.3336		2.8150	1.3196	3.2360	1.0847	3.8825	2.6136	2.0776	2.0927
C4	2.4022	1.3243	2.8150		3.9739	2.1148	2.6443	1.0784	1.0797	4.6520	4.5037
C5	2.3462	3.4953	1.3196	3.9739		4.3354	2.1239	5.0511	3.6200	1.0785	1.0803
H6	2.0096	1.0812	3.2360	2.1148	4.3354		3.5108	2.4297	3.0861	5.2804	4.5192
H7	2.0663	2.5492	1.0847	2.6443	2.1239	3.5108		3.6396	2.2732	2.4586	3.0806
H8	3.3489	2.0721	3.8825	1.0784	5.0511	2.4297	3.6396		1.8525	5.7201	5.5495
H9	2.7346	2.1148	2.6136	1.0797	3.6200	3.0861	2.2732	1.8525		4.0996	4.2915
H10	3.3194	4.3727	2.0776	4.6520	1.0785	5.2804	2.4586	5.7201	4.0996		1.8620
H11	2.6069	3.8387	2.0927	4.5037	1.0803	4.5192	3.0806	5.5495	4.2915	1.8620

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	126.957	O1	C2	H6	110.271
O1	C3	C5	121.700	O1	C3	H7	114.407
C2	O1	C3	117.682	C2	C4	H8	118.820
C2	C4	H9	122.892	C3	C5	H10	119.734
C3	C5	H11	121.065	C4	C2	H6	122.765
C5	C3	H7	123.819	H8	C4	H9	118.273
H10	C5	H11	119.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	0.046
3	C	0.051
4	C	-0.365
5	C	-0.326
6	H	0.147
7	H	0.127
8	H	0.125
9	H	0.136
10	H	0.121
11	H	0.136

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

	x	y	z	Total
	0.326	0.663	0.241	0.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.284	-1.743	0.524
y	-1.743	-29.777	1.069
z	0.524	1.069	-32.635

Traceless
	x	y	z
x	3.922	-1.743	0.524
y	-1.743	0.183	1.069
z	0.524	1.069	-4.105

Polar
3z²-r²	-8.209
x²-y²	2.493
xy	-1.743
xz	0.524
yz	1.069

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

	x	y	z
x	10.670	0.402	0.504
y	0.402	7.020	0.127
z	0.504	0.127	5.123

<r²> (average value of r²) Å²

<r²>	128.789
(<r²>)^1/2	11.349

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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