CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVTZ

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-231.005651
Energy at 298.15K	-231.011759
HF Energy	-231.005651
Nuclear repulsion energy	162.263404

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3151	3.23
2	A	3278	3150	4.36
3	A	3211	3085	7.18
4	A	3186	3061	3.05
5	A	3184	3060	1.69
6	A	3166	3043	7.21
7	A	1729	1662	95.66
8	A	1706	1639	213.43
9	A	1436	1380	1.62
10	A	1417	1362	23.21
11	A	1367	1314	75.65
12	A	1326	1274	4.95
13	A	1262	1213	278.39
14	A	1148	1104	15.60
15	A	1020	980	31.44
16	A	1008	969	5.67
17	A	995	957	35.06
18	A	896	861	43.37
19	A	885	850	22.35
20	A	868	834	57.89
21	A	742	713	7.21
22	A	727	699	3.39
23	A	595	572	2.58
24	A	457	439	2.58
25	A	284	272	1.25
26	A	213	204	8.46
27	A	96	92	0.23

Unscaled Zero Point Vibrational Energy (zpe) 19739.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 18970.0 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/cc-pVTZ

A	B	C
0.54748	0.10695	0.09283

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.787	0.050
C2	1.278	-0.493	0.007
C3	-0.921	0.229	0.288
C4	1.833	0.702	-0.147
C5	-2.154	0.210	-0.189
H6	1.864	-1.399	0.103
H7	-0.540	1.013	0.936
H8	2.911	0.778	-0.152
H9	1.258	1.606	-0.289
H10	-2.845	0.995	0.085
H11	-2.496	-0.584	-0.839

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3568	1.3618	2.4047	2.3448	2.0061	2.0655	3.3508	2.7457	3.3181	2.6144
C2	1.3568		2.3321	1.3262	3.5096	1.0831	2.5369	2.0749	2.1201	4.3839	3.8691
C3	1.3618	2.3321		2.8283	1.3219	3.2315	1.0862	3.8961	2.6418	2.0801	2.0997
C4	2.4047	1.3262	2.8283		4.0178	2.1159	2.6266	1.0803	1.0812	4.6923	4.5686
C5	2.3448	3.5096	1.3219	4.0178		4.3385	2.1247	5.0969	3.6880	1.0803	1.0819
H6	2.0061	1.0831	3.2315	2.1159	4.3385		3.5056	2.4291	3.0908	5.2823	4.5343
H7	2.0655	2.5369	1.0862	2.6266	2.1247	3.5056		3.6255	2.2548	2.4566	3.0861
H8	3.3508	2.0749	3.8961	1.0803	5.0969	2.4291	3.6255		1.8538	5.7640	5.6177
H9	2.7457	2.1201	2.6418	1.0812	3.6880	3.0908	2.2548	1.8538		4.1643	4.3806
H10	3.3181	4.3839	2.0801	4.6923	1.0803	5.2823	2.4566	5.7640	4.1643		1.8625
H11	2.6144	3.8691	2.0997	4.5686	1.0819	4.5343	3.0861	5.6177	4.3806	1.8625

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	127.345	O1	C2	H6	110.111
O1	C3	C5	121.775	O1	C3	H7	114.608
C2	O1	C3	118.155	C2	C4	H8	118.773
C2	C4	H9	123.119	C3	C5	H10	119.630
C3	C5	H11	121.416	C4	C2	H6	122.537
C5	C3	H7	123.540	H8	C4	H9	118.094
H10	C5	H11	118.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.151
2	C	0.014
3	C	0.051
4	C	-0.344
5	C	-0.315
6	H	0.138
7	H	0.102
8	H	0.128
9	H	0.122
10	H	0.127
11	H	0.129

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

	x	y	z	Total
	0.335	0.580	0.243	0.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.373	-1.616	0.551
y	-1.616	-29.360	0.965
z	0.551	0.965	-32.616

Traceless
	x	y	z
x	3.615	-1.616	0.551
y	-1.616	0.635	0.965
z	0.551	0.965	-4.250

Polar
3z²-r²	-8.499
x²-y²	1.987
xy	-1.616
xz	0.551
yz	0.965

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

	x	y	z
x	11.163	0.454	0.476
y	0.454	7.080	0.134
z	0.476	0.134	5.074

<r²> (average value of r²) Å²

<r²>	129.672
(<r²>)^1/2	11.387

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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