CCCBDB calculation results Page

using model chemistry: M06-2X/TZVP

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/TZVP

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

Geometric Data calculated at M06-2X/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-231.173639
Energy at 298.15K	-231.179813
HF Energy	-231.173639
Nuclear repulsion energy	162.291304

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3101	2.43
2	A	3271	3095	0.94
3	A	3227	3053	5.42
4	A	3200	3028	6.80
5	A	3181	3010	3.49
6	A	3170	3000	1.53
7	A	1742	1648	84.51
8	A	1721	1628	208.77
9	A	1448	1370	1.75
10	A	1427	1350	17.48
11	A	1377	1303	63.72
12	A	1343	1271	6.39
13	A	1267	1199	296.07
14	A	1154	1091	18.49
15	A	1030	974	26.71
16	A	1023	968	16.42
17	A	1015	961	28.75
18	A	919	870	64.59
19	A	895	847	14.21
20	A	893	845	74.98
21	A	750	709	8.37
22	A	732	693	1.93
23	A	597	565	2.20
24	A	466	441	3.53
25	A	309	292	1.52
26	A	209	198	8.25
27	A	100	95	0.71

Unscaled Zero Point Vibrational Energy (zpe) 19870.9 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 18801.8 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/TZVP

A	B	C
0.52530	0.10847	0.09402

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.040	-0.806	0.059
C2	1.282	-0.487	-0.007
C3	-0.923	0.205	0.321
C4	1.804	0.723	-0.148
C5	-2.131	0.223	-0.212
H6	1.885	-1.384	0.056
H7	-0.565	0.943	1.033
H8	2.878	0.827	-0.180
H9	1.202	1.614	-0.258
H10	-2.833	0.993	0.073
H11	-2.438	-0.532	-0.922

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3615	1.3685	2.4039	2.3467	2.0097	2.0695	3.3518	2.7388	3.3222	2.6061
C2	1.3615		2.3352	1.3254	3.4927	1.0820	2.5569	2.0742	2.1183	4.3739	3.8320
C3	1.3685	2.3352		2.8151	1.3204	3.2379	1.0860	3.8841	2.6151	2.0801	2.0942
C4	2.4039	1.3254	2.8151		3.9668	2.1181	2.6557	1.0796	1.0809	4.6494	4.4910
C5	2.3467	3.4927	1.3204	3.9668		4.3342	2.1268	5.0451	3.6121	1.0798	1.0814
H6	2.0097	1.0820	3.2379	2.1181	4.3342		3.5169	2.4345	3.0909	5.2827	4.5140
H7	2.0695	2.5569	1.0860	2.6557	2.1268	3.5169		3.6517	2.2888	2.4635	3.0840
H8	3.3518	2.0742	3.8841	1.0796	5.0451	2.4345	3.6517		1.8530	5.7184	5.5370
H9	2.7388	2.1183	2.6151	1.0809	3.6121	3.0909	2.2888	1.8530		4.0958	4.2783
H10	3.3222	4.3739	2.0801	4.6494	1.0798	5.2827	2.4635	5.7184	4.0958		1.8634
H11	2.6061	3.8320	2.0942	4.4910	1.0814	4.5140	3.0840	5.5370	4.2783	1.8634

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	126.923	O1	C2	H6	110.146
O1	C3	C5	121.549	O1	C3	H7	114.459
C2	O1	C3	117.603	C2	C4	H8	118.832
C2	C4	H9	123.034	C3	C5	H10	119.809
C3	C5	H11	121.050	C4	C2	H6	122.923
C5	C3	H7	123.915	H8	C4	H9	118.117
H10	C5	H11	119.134

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.230
2	C	0.068
3	C	-0.029
4	C	-0.391
5	C	-0.299
6	H	0.141
7	H	0.153
8	H	0.142
9	H	0.163
10	H	0.134
11	H	0.148

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

	x	y	z	Total
	0.327	0.772	0.246	0.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.104	-1.890	0.495
y	-1.890	-30.059	1.164
z	0.495	1.164	-32.856

Traceless
	x	y	z
x	4.353	-1.890	0.495
y	-1.890	-0.079	1.164
z	0.495	1.164	-4.275

Polar
3z²-r²	-8.549
x²-y²	2.955
xy	-1.890
xz	0.495
yz	1.164

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

	x	y	z
x	10.527	0.501	0.540
y	0.501	6.978	0.050
z	0.540	0.050	5.288

<r²> (average value of r²) Å²

<r²>	128.822
(<r²>)^1/2	11.350

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

using model chemistry: M06-2X/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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