CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-230.937826
Energy at 298.15K	-230.943898
HF Energy	-230.937826
Nuclear repulsion energy	161.670801

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3158	2.71
2	A	3304	3156	4.43
3	A	3242	3097	7.52
4	A	3209	3066	2.50
5	A	3208	3064	2.02
6	A	3190	3047	8.08
7	A	1735	1658	106.35
8	A	1711	1635	224.03
9	A	1440	1376	1.58
10	A	1423	1359	32.40
11	A	1371	1309	86.20
12	A	1330	1270	6.39
13	A	1269	1212	274.83
14	A	1150	1099	17.53
15	A	1021	975	26.33
16	A	1000	956	8.38
17	A	988	944	43.82
18	A	896	855	44.28
19	A	885	846	33.13
20	A	865	826	70.63
21	A	737	704	8.49
22	A	721	689	4.17
23	A	592	566	2.24
24	A	457	436	3.16
25	A	285	272	1.33
26	A	211	201	9.35
27	A	95	91	0.36

Unscaled Zero Point Vibrational Energy (zpe) 19819.7 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 18933.7 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 PBE1PBE/6-31+G**

A	B	C
0.53836	0.10639	0.09243

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.045	-0.791	0.051
C2	1.282	-0.495	0.004
C3	-0.925	0.224	0.301
C4	1.836	0.709	-0.149
C5	-2.157	0.214	-0.197
H6	1.868	-1.405	0.096
H7	-0.551	0.992	0.977
H8	2.916	0.789	-0.159
H9	1.257	1.615	-0.289
H10	-2.856	0.992	0.085
H11	-2.487	-0.567	-0.874

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3608	1.3659	2.4136	2.3522	2.0095	2.0712	3.3627	2.7563	3.3289	2.6209
C2	1.3608		2.3406	1.3340	3.5179	1.0853	2.5534	2.0844	2.1306	4.3985	3.8711
C3	1.3659	2.3406		2.8390	1.3294	3.2395	1.0891	3.9096	2.6541	2.0896	2.1085
C4	2.4136	1.3340	2.8390		4.0237	2.1280	2.6542	1.0833	1.0842	4.7061	4.5648
C5	2.3522	3.5179	1.3294	4.0237		4.3483	2.1361	5.1058	3.6914	1.0833	1.0846
H6	2.0095	1.0853	3.2395	2.1280	4.3483		3.5175	2.4448	3.1047	5.2972	4.5393
H7	2.0712	2.5534	1.0891	2.6542	2.1361	3.5175		3.6540	2.2932	2.4714	3.0987
H8	3.3627	2.0844	3.9096	1.0833	5.1058	2.4448	3.6540		1.8578	5.7807	5.6161
H9	2.7563	2.1306	2.6541	1.0842	3.6914	3.1047	2.2932	1.8578		4.1764	4.3724
H10	3.3289	4.3985	2.0896	4.7061	1.0833	5.2972	2.4714	5.7807	4.1764		1.8673
H11	2.6209	3.8711	2.1085	4.5648	1.0846	4.5393	3.0987	5.6161	4.3724	1.8673

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	127.184	O1	C2	H6	109.961
O1	C3	C5	121.542	O1	C3	H7	114.597
C2	O1	C3	118.274	C2	C4	H8	118.784
C2	C4	H9	123.215	C3	C5	H10	119.667
C3	C5	H11	121.396	C4	C2	H6	122.849
C5	C3	H7	123.773	H8	C4	H9	117.986
H10	C5	H11	118.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.268
2	C	-0.070
3	C	-0.085
4	C	-0.261
5	C	-0.304
6	H	0.163
7	H	0.160
8	H	0.168
9	H	0.163
10	H	0.163
11	H	0.171

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

	x	y	z	Total
	0.341	0.696	0.269	0.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.286	-1.808	0.576
y	-1.808	-29.801	1.120
z	0.576	1.120	-33.161

Traceless
	x	y	z
x	4.195	-1.808	0.576
y	-1.808	0.422	1.120
z	0.576	1.120	-4.617

Polar
3z²-r²	-9.235
x²-y²	2.515
xy	-1.808
xz	0.576
yz	1.120

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

	x	y	z
x	11.361	0.596	0.512
y	0.596	7.235	0.006
z	0.512	0.006	5.773

<r²> (average value of r²) Å²

<r²>	130.498
(<r²>)^1/2	11.424

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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