CCCBDB calculation results Page

using model chemistry: LSDA/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-229.954158
Energy at 298.15K	-229.960181
HF Energy	-229.954158
Nuclear repulsion energy	162.647414

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3170	0.24
2	A	3218	3166	0.86
3	A	3133	3083	4.04
4	A	3120	3070	0.70
5	A	3118	3068	8.49
6	A	3075	3026	8.81
7	A	1704	1677	102.89
8	A	1679	1652	177.72
9	A	1368	1346	3.89
10	A	1358	1336	62.46
11	A	1324	1303	77.87
12	A	1269	1249	8.14
13	A	1242	1222	141.99
14	A	1126	1108	15.72
15	A	988	972	17.28
16	A	975	959	5.27
17	A	951	935	24.24
18	A	873	859	10.55
19	A	829	816	38.25
20	A	808	795	51.31
21	A	721	709	5.34
22	A	709	698	3.38
23	A	578	569	2.32
24	A	443	436	1.96
25	A	296	291	1.83
26	A	229	226	7.68
27	A	102	101	0.13

Unscaled Zero Point Vibrational Energy (zpe) 19229.2 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 18921.5 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/6-31G(2df,p)

A	B	C
0.54408	0.10857	0.09373

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.044	-0.792	0.040
C2	1.272	-0.497	0.009
C3	-0.902	0.225	0.278
C4	1.812	0.708	-0.144
C5	-2.148	0.213	-0.175
H6	1.866	-1.410	0.120
H7	-0.486	1.019	0.914
H8	2.897	0.813	-0.133
H9	1.209	1.603	-0.314
H10	-2.836	1.010	0.105
H11	-2.507	-0.594	-0.817

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3484	1.3516	2.3926	2.3414	2.0092	2.0588	3.3539	2.7252	3.3239	2.6162
C2	1.3484		2.3066	1.3294	3.4974	1.0948	2.4918	2.0919	2.1255	4.3770	3.8698
C3	1.3516	2.3066		2.7886	1.3255	3.2190	1.0995	3.8659	2.5896	2.0945	2.1087
C4	2.3926	1.3294	2.7886		3.9902	2.1349	2.5487	1.0901	1.0918	4.6644	4.5609
C5	2.3414	3.4974	1.3255	3.9902		4.3397	2.1444	5.0800	3.6359	1.0900	1.0919
H6	2.0092	1.0948	3.2190	2.1349	4.3397		3.4733	2.4628	3.1137	5.2887	4.5471
H7	2.0588	2.4918	1.0995	2.5487	2.1444	3.4733		3.5469	2.1729	2.4857	3.1122
H8	3.3539	2.0919	3.8659	1.0901	5.0800	2.4628	3.5469		1.8719	5.7412	5.6259
H9	2.7252	2.1255	2.5896	1.0918	3.6359	3.1137	2.1729	1.8719		4.1101	4.3464
H10	3.3239	4.3770	2.0945	4.6644	1.0900	5.2887	2.4857	5.7412	4.1101		1.8790
H11	2.6162	3.8698	2.1087	4.5609	1.0919	4.5471	3.1122	5.6259	4.3464	1.8790

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	126.628	O1	C2	H6	110.213
O1	C3	C5	121.994	O1	C3	H7	113.876
C2	O1	C3	117.362	C2	C4	H8	119.345
C2	C4	H9	122.466	C3	C5	H10	119.935
C3	C5	H11	121.159	C4	C2	H6	123.157
C5	C3	H7	124.063	H8	C4	H9	118.162
H10	C5	H11	118.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.095
2	C	0.071
3	C	0.075
4	C	-0.466
5	C	-0.454
6	H	0.145
7	H	0.136
8	H	0.150
9	H	0.142
10	H	0.150
11	H	0.146

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

	x	y	z	Total
	0.335	0.482	0.232	0.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.075	-1.498	0.537
y	-1.498	-28.904	0.831
z	0.537	0.831	-31.924

Traceless
	x	y	z
x	3.339	-1.498	0.537
y	-1.498	0.595	0.831
z	0.537	0.831	-3.934

Polar
3z²-r²	-7.868
x²-y²	1.829
xy	-1.498
xz	0.537
yz	0.831

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

	x	y	z
x	11.070	0.258	0.499
y	0.258	6.636	0.243
z	0.499	0.243	4.131

<r²> (average value of r²) Å²

<r²>	128.314
(<r²>)^1/2	11.328

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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