CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-230.951718
Energy at 298.15K	-230.957796
HF Energy	-230.951718
Nuclear repulsion energy	161.481901

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3174	2.98
2	A	3299	3172	4.26
3	A	3232	3108	6.44
4	A	3199	3076	3.33
5	A	3196	3073	1.93
6	A	3183	3060	5.58
7	A	1729	1663	99.12
8	A	1705	1640	224.47
9	A	1423	1369	1.49
10	A	1405	1351	24.80
11	A	1357	1305	71.29
12	A	1317	1266	4.93
13	A	1253	1205	272.23
14	A	1139	1095	14.77
15	A	1011	972	29.77
16	A	991	953	8.81
17	A	979	942	41.65
18	A	897	863	48.95
19	A	883	849	14.56
20	A	867	834	56.85
21	A	734	706	8.43
22	A	718	691	3.98
23	A	591	568	2.40
24	A	454	436	2.84
25	A	284	273	1.05
26	A	209	201	8.30
27	A	94	90	0.32

Unscaled Zero Point Vibrational Energy (zpe) 19724.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18967.2 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.53679	0.10634	0.09224

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.794	0.052
C2	1.282	-0.495	0.005
C3	-0.923	0.226	0.296
C4	1.836	0.710	-0.149
C5	-2.160	0.214	-0.194
H6	1.874	-1.406	0.095
H7	-0.544	1.005	0.962
H8	2.920	0.786	-0.159
H9	1.256	1.620	-0.286
H10	-2.854	1.003	0.087
H11	-2.501	-0.576	-0.862

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3622	1.3672	2.4171	2.3551	2.0155	2.0767	3.3676	2.7641	3.3339	2.6292
C2	1.3622		2.3384	1.3350	3.5201	1.0898	2.5498	2.0863	2.1360	4.3997	3.8825
C3	1.3672	2.3384		2.8359	1.3304	3.2446	1.0930	3.9107	2.6519	2.0916	2.1150
C4	2.4171	1.3350	2.8359		4.0262	2.1302	2.6425	1.0875	1.0883	4.7043	4.5793
C5	2.3551	3.5201	1.3304	4.0262		4.3567	2.1387	5.1123	3.6949	1.0876	1.0889
H6	2.0155	1.0898	3.2446	2.1302	4.3567		3.5228	2.4424	3.1125	5.3061	4.5553
H7	2.0767	2.5498	1.0930	2.6425	2.1387	3.5228		3.6477	2.2753	2.4700	3.1074
H8	3.3676	2.0863	3.9107	1.0875	5.1123	2.4424	3.6477		1.8662	5.7834	5.6341
H9	2.7641	2.1360	2.6519	1.0883	3.6949	3.1125	2.2753	1.8662		4.1725	4.3899
H10	3.3339	4.3997	2.0916	4.7043	1.0876	5.3061	2.4700	5.7834	4.1725		1.8750
H11	2.6292	3.8825	2.1150	4.5793	1.0889	4.5553	3.1074	5.6341	4.3899	1.8750

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	127.312	O1	C2	H6	110.078
O1	C3	C5	121.617	O1	C3	H7	114.697
C2	O1	C3	117.908	C2	C4	H8	118.551
C2	C4	H9	123.317	C3	C5	H10	119.434
C3	C5	H11	121.589	C4	C2	H6	122.602
C5	C3	H7	123.599	H8	C4	H9	118.118
H10	C5	H11	118.971

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.567
2	C	0.894
3	C	1.035
4	C	0.645
5	C	0.371
6	H	-0.439
7	H	-0.403
8	H	-0.370
9	H	-0.407
10	H	-0.337
11	H	-0.423

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

	x	y	z	Total
	0.326	0.603	0.223	0.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.620	-1.602	0.560
y	-1.602	-29.762	1.014
z	0.560	1.014	-33.020

Traceless
	x	y	z
x	3.771	-1.602	0.560
y	-1.602	0.558	1.014
z	0.560	1.014	-4.329

Polar
3z²-r²	-8.658
x²-y²	2.142
xy	-1.602
xz	0.560
yz	1.014

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

	x	y	z
x	11.914	0.482	0.389
y	0.482	7.802	0.025
z	0.389	0.025	6.443

<r²> (average value of r²) Å²

<r²>	130.724
(<r²>)^1/2	11.433

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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