CCCBDB calculation results Page

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-231.102867
Energy at 298.15K	-231.108989
HF Energy	-231.102867
Nuclear repulsion energy	161.848297

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3136	4.33
2	A	3289	3132	1.94
3	A	3241	3086	7.39
4	A	3208	3055	7.62
5	A	3197	3044	3.36
6	A	3186	3034	2.42
7	A	1747	1663	94.63
8	A	1727	1644	215.61
9	A	1443	1374	2.90
10	A	1424	1356	32.25
11	A	1368	1302	76.22
12	A	1332	1269	6.55
13	A	1273	1212	275.60
14	A	1150	1095	18.47
15	A	1022	973	38.93
16	A	1017	968	1.89
17	A	1004	956	31.48
18	A	912	868	65.16
19	A	893	850	11.87
20	A	880	838	73.65
21	A	742	707	8.12
22	A	724	690	2.24
23	A	593	564	2.57
24	A	461	439	3.56
25	A	303	288	1.53
26	A	206	196	8.61
27	A	101	96	0.65

Unscaled Zero Point Vibrational Energy (zpe) 19866.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 18917.2 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/6-31+G**

A	B	C
0.52343	0.10782	0.09347

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.041	-0.806	0.058
C2	1.285	-0.491	-0.005
C3	-0.923	0.208	0.321
C4	1.810	0.724	-0.149
C5	-2.139	0.223	-0.212
H6	1.886	-1.391	0.062
H7	-0.560	0.949	1.032
H8	2.887	0.827	-0.178
H9	1.207	1.618	-0.263
H10	-2.842	0.995	0.076
H11	-2.448	-0.536	-0.921

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3636	1.3695	2.4103	2.3524	2.0140	2.0725	3.3605	2.7444	3.3296	2.6126
C2	1.3636		2.3391	1.3323	3.5035	1.0846	2.5599	2.0822	2.1260	4.3865	3.8435
C3	1.3695	2.3391		2.8215	1.3274	3.2433	1.0887	3.8926	2.6208	2.0878	2.1027
C4	2.4103	1.3323	2.8215		3.9815	2.1277	2.6579	1.0822	1.0835	4.6651	4.5073
C5	2.3524	3.5035	1.3274	3.9815		4.3456	2.1366	5.0625	3.6258	1.0825	1.0840
H6	2.0140	1.0846	3.2433	2.1277	4.3456		3.5216	2.4454	3.1016	5.2959	4.5258
H7	2.0725	2.5599	1.0887	2.6579	2.1366	3.5216		3.6554	2.2909	2.4740	3.0954
H8	3.3605	2.0822	3.8926	1.0822	5.0625	2.4454	3.6554		1.8585	5.7369	5.5564
H9	2.7444	2.1260	2.6208	1.0835	3.6258	3.1016	2.2909	1.8585		4.1107	4.2932
H10	3.3296	4.3865	2.0878	4.6651	1.0825	5.2959	2.4740	5.7369	4.1107		1.8688
H11	2.6126	3.8435	2.1027	4.5073	1.0840	4.5258	3.0954	5.5564	4.2932	1.8688

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	126.775	O1	C2	H6	110.184
O1	C3	C5	121.431	O1	C3	H7	114.450
C2	O1	C3	117.704	C2	C4	H8	118.805
C2	C4	H9	122.962	C3	C5	H10	119.729
C3	C5	H11	121.048	C4	C2	H6	123.034
C5	C3	H7	124.040	H8	C4	H9	118.218
H10	C5	H11	119.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	-0.013
3	C	-0.044
4	C	-0.285
5	C	-0.285
6	H	0.159
7	H	0.152
8	H	0.161
9	H	0.155
10	H	0.157
11	H	0.167

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

	x	y	z	Total
	0.334	0.754	0.263	0.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.227	-1.896	0.535
y	-1.896	-30.136	1.195
z	0.535	1.195	-33.098

Traceless
	x	y	z
x	4.390	-1.896	0.535
y	-1.896	0.026	1.195
z	0.535	1.195	-4.417

Polar
3z²-r²	-8.833
x²-y²	2.909
xy	-1.896
xz	0.535
yz	1.195

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

	x	y	z
x	10.880	0.508	0.554
y	0.508	7.212	0.033
z	0.554	0.033	5.690

<r²> (average value of r²) Å²

<r²>	129.542
(<r²>)^1/2	11.382

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

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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