CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G*

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 HSEh1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-229.673712
Energy at 298.15K	-229.679786
HF Energy	-229.673712
Nuclear repulsion energy	160.201096

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3173	2.69
2	A	3299	3167	6.39
3	A	3245	3115	7.19
4	A	3214	3086	0.80
5	A	3210	3081	3.20
6	A	3186	3058	8.15
7	A	1738	1668	86.17
8	A	1711	1642	150.55
9	A	1489	1429	7.64
10	A	1470	1411	11.96
11	A	1389	1333	20.38
12	A	1359	1304	3.05
13	A	1244	1195	279.08
14	A	1148	1102	13.17
15	A	1036	994	61.23
16	A	1028	987	4.59
17	A	1019	978	32.18
18	A	935	897	86.31
19	A	922	885	96.15
20	A	863	828	8.08
21	A	747	717	3.54
22	A	726	697	1.90
23	A	600	576	3.17
24	A	448	430	2.64
25	A	277	266	2.57
26	A	205	197	10.20
27	A	88	85	0.35

Unscaled Zero Point Vibrational Energy (zpe) 19950.8 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 19150.8 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 HSEh1PBE/3-21G*

A	B	C
0.53983	0.10354	0.09009

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.795	0.047
C2	1.310	-0.494	0.009
C3	-0.949	0.241	0.292
C4	1.862	0.704	-0.147
C5	-2.184	0.208	-0.190
H6	1.888	-1.403	0.122
H7	-0.575	1.031	0.939
H8	2.941	0.799	-0.143
H9	1.282	1.604	-0.310
H10	-2.895	0.981	0.071
H11	-2.505	-0.598	-0.838

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3899	1.3962	2.4349	2.3727	2.0290	2.1001	3.3909	2.7653	3.3569	2.6202
C2	1.3899		2.3930	1.3287	3.5691	1.0830	2.5972	2.0866	2.1227	4.4566	3.9090
C3	1.3962	2.3930		2.8833	1.3251	3.2838	1.0875	3.9539	2.6828	2.0930	2.0974
C4	2.4349	1.3287	2.8833		4.0765	2.1246	2.6881	1.0823	1.0835	4.7702	4.6091
C5	2.3727	3.5691	1.3251	4.0765		4.3898	2.1301	5.1584	3.7378	1.0822	1.0830
H6	2.0290	1.0830	3.2838	2.1246	4.3898		3.5580	2.4550	3.0981	5.3443	4.5679
H7	2.1001	2.5972	1.0875	2.6881	2.1301	3.5580		3.6857	2.3094	2.4771	3.0876
H8	3.3909	2.0866	3.9539	1.0823	5.1584	2.4550	3.6857		1.8517	5.8422	5.6642
H9	2.7653	2.1227	2.6828	1.0835	3.7378	3.0981	2.3094	1.8517		4.2397	4.4117
H10	3.3569	4.4566	2.0930	4.7702	1.0822	5.3443	2.4771	5.8422	4.2397		1.8630
H11	2.6202	3.9090	2.0974	4.6091	1.0830	4.5679	3.0876	5.6642	4.4117	1.8630

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	127.162	O1	C2	H6	109.649
O1	C3	C5	121.337	O1	C3	H7	114.900
C2	O1	C3	118.386	C2	C4	H8	119.511
C2	C4	H9	122.954	C3	C5	H10	120.448
C3	C5	H11	120.817	C4	C2	H6	123.188
C5	C3	H7	123.693	H8	C4	H9	117.508
H10	C5	H11	118.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.533
2	C	0.064
3	C	0.079
4	C	-0.497
5	C	-0.483
6	H	0.244
7	H	0.230
8	H	0.222
9	H	0.222
10	H	0.220
11	H	0.233

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

	x	y	z	Total
	0.386	0.908	0.289	1.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.128	-1.849	0.688
y	-1.849	-29.244	0.999
z	0.688	0.999	-32.525

Traceless
	x	y	z
x	4.756	-1.849	0.688
y	-1.849	0.083	0.999
z	0.688	0.999	-4.839

Polar
3z²-r²	-9.678
x²-y²	3.116
xy	-1.849
xz	0.688
yz	0.999

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

	x	y	z
x	10.058	0.332	0.675
y	0.332	5.735	0.323
z	0.675	0.323	2.786

<r²> (average value of r²) Å²

<r²>	132.544
(<r²>)^1/2	11.513

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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