CCCBDB calculation results Page

using model chemistry: LSDA/6-311G**

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 LSDA/6-311G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-230.003152
Energy at 298.15K	-230.009164
HF Energy	-230.003152
Nuclear repulsion energy	162.494129

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3163	0.40
2	A	3197	3158	1.05
3	A	3125	3086	5.09
4	A	3101	3063	0.19
5	A	3100	3062	6.27
6	A	3060	3022	9.15
7	A	1692	1671	99.61
8	A	1667	1646	194.55
9	A	1363	1346	3.65
10	A	1348	1331	40.50
11	A	1317	1301	98.33
12	A	1265	1249	7.77
13	A	1232	1217	185.23
14	A	1121	1107	19.56
15	A	983	971	13.91
16	A	958	946	11.28
17	A	942	930	36.72
18	A	868	857	14.26
19	A	831	821	51.87
20	A	815	805	69.20
21	A	716	707	8.02
22	A	705	696	5.04
23	A	578	571	2.20
24	A	447	442	2.79
25	A	291	288	1.92
26	A	227	224	8.64
27	A	99	98	0.16

Unscaled Zero Point Vibrational Energy (zpe) 19124.0 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 18888.7 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 LSDA/6-311G**

A	B	C
0.54223	0.10832	0.09366

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.790	0.046
C2	1.276	-0.497	0.007
C3	-0.908	0.226	0.286
C4	1.813	0.708	-0.146
C5	-2.146	0.211	-0.183
H6	1.869	-1.409	0.111
H7	-0.506	1.016	0.935
H8	2.898	0.812	-0.143
H9	1.209	1.603	-0.309
H10	-2.843	1.001	0.095
H11	-2.486	-0.594	-0.837

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3521	1.3557	2.3937	2.3398	2.0116	2.0658	3.3546	2.7246	3.3239	2.6040
C2	1.3521		2.3172	1.3283	3.4993	1.0933	2.5147	2.0895	2.1245	4.3838	3.8561
C3	1.3557	2.3172		2.7972	1.3239	3.2277	1.0986	3.8744	2.5950	2.0933	2.1031
C4	2.3937	1.3283	2.7972		3.9904	2.1335	2.5771	1.0895	1.0917	4.6720	4.5445
C5	2.3398	3.4993	1.3239	3.9904		4.3398	2.1420	5.0794	3.6348	1.0894	1.0916
H6	2.0116	1.0933	3.2277	2.1335	4.3398		3.4930	2.4606	3.1119	5.2930	4.5307
H7	2.0658	2.5147	1.0986	2.5771	2.1420	3.4930		3.5760	2.1989	2.4842	3.1069
H8	3.3546	2.0895	3.8744	1.0895	5.0794	2.4606	3.5760		1.8718	5.7492	5.6069
H9	2.7246	2.1245	2.5950	1.0917	3.6348	3.1119	2.1989	1.8718		4.1173	4.3311
H10	3.3239	4.3838	2.0933	4.6720	1.0894	5.2930	2.4842	5.7492	4.1173		1.8813
H11	2.6040	3.8561	2.1031	4.5445	1.0916	4.5307	3.1069	5.6069	4.3311	1.8813

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	126.509	O1	C2	H6	110.240
O1	C3	C5	121.656	O1	C3	H7	114.227
C2	O1	C3	117.677	C2	C4	H8	119.261
C2	C4	H9	122.481	C3	C5	H10	120.005
C3	C5	H11	120.770	C4	C2	H6	123.248
C5	C3	H7	124.045	H8	C4	H9	118.226
H10	C5	H11	119.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.214
2	C	0.020
3	C	-0.016
4	C	-0.374
5	C	-0.316
6	H	0.149
7	H	0.149
8	H	0.150
9	H	0.155
10	H	0.147
11	H	0.152

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

	x	y	z	Total
	0.344	0.593	0.241	0.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.259	-1.726	0.573
y	-1.726	-29.469	0.977
z	0.573	0.977	-32.905

Traceless
	x	y	z
x	3.927	-1.726	0.573
y	-1.726	0.613	0.977
z	0.573	0.977	-4.541

Polar
3z²-r²	-9.082
x²-y²	2.209
xy	-1.726
xz	0.573
yz	0.977

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

	x	y	z
x	11.293	0.393	0.514
y	0.393	6.807	0.218
z	0.514	0.218	4.471

<r²> (average value of r²) Å²

<r²>	128.827
(<r²>)^1/2	11.350

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

using model chemistry: LSDA/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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