CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-230.873313
Energy at 298.15K	-230.879389
HF Energy	-230.873313
Nuclear repulsion energy	160.072832

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3179	6.16
2	A	3318	3174	11.54
3	A	3275	3133	7.15
4	A	3228	3088	3.11
5	A	3221	3081	2.22
6	A	3206	3067	7.63
7	A	1750	1674	98.29
8	A	1719	1645	141.72
9	A	1475	1411	3.75
10	A	1461	1398	11.37
11	A	1387	1327	29.90
12	A	1358	1299	4.85
13	A	1250	1195	285.22
14	A	1147	1097	13.04
15	A	1029	984	52.15
16	A	1021	976	2.38
17	A	1011	967	37.03
18	A	941	900	77.07
19	A	924	884	88.73
20	A	864	826	9.41
21	A	740	708	4.01
22	A	721	690	1.52
23	A	599	573	2.47
24	A	450	430	3.32
25	A	274	262	2.41
26	A	207	198	11.15
27	A	94	90	0.40

Unscaled Zero Point Vibrational Energy (zpe) 19995.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19127.2 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 HSEh1PBE/6-31G

A	B	C
0.54639	0.10285	0.08968

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.048	-0.781	0.050
C2	1.311	-0.502	0.012
C3	-0.952	0.252	0.288
C4	1.874	0.697	-0.149
C5	-2.191	0.199	-0.189
H6	1.871	-1.421	0.121
H7	-0.573	1.046	0.926
H8	2.953	0.784	-0.150
H9	1.303	1.605	-0.304
H10	-2.908	0.970	0.065
H11	-2.515	-0.614	-0.827

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3872	1.3927	2.4320	2.3694	2.0236	2.0930	3.3894	2.7639	3.3537	2.6240
C2	1.3872		2.4002	1.3337	3.5772	1.0823	2.6035	2.0912	2.1298	4.4683	3.9183
C3	1.3927	2.4002		2.8932	1.3294	3.2850	1.0872	3.9644	2.6948	2.0960	2.1062
C4	2.4320	1.3337	2.8932		4.0955	2.1352	2.6948	1.0823	1.0837	4.7942	4.6304
C5	2.3694	3.5772	1.3294	4.0955		4.3845	2.1400	5.1770	3.7676	1.0825	1.0832
H6	2.0236	1.0823	3.2850	2.1352	4.3845		3.5644	2.4708	3.1079	5.3438	4.5592
H7	2.0930	2.6035	1.0872	2.6948	2.1400	3.5644		3.6953	2.3114	2.4899	3.0985
H8	3.3894	2.0912	3.9644	1.0823	5.1770	2.4708	3.6953		1.8493	5.8674	5.6839
H9	2.7639	2.1298	2.6948	1.0837	3.7676	3.1079	2.3114	1.8493		4.2741	4.4467
H10	3.3537	4.4683	2.0960	4.7942	1.0825	5.3438	2.4899	5.8674	4.2741		1.8599
H11	2.6240	3.9183	2.1062	4.6304	1.0832	4.5592	3.0985	5.6839	4.4467	1.8599

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	126.693	O1	C2	H6	109.437
O1	C3	C5	121.003	O1	C3	H7	114.568
C2	O1	C3	119.401	C2	C4	H8	119.531
C2	C4	H9	123.198	C3	C5	H10	120.349
C3	C5	H11	121.286	C4	C2	H6	123.866
C5	C3	H7	124.341	H8	C4	H9	117.255
H10	C5	H11	118.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.545
2	C	0.135
3	C	0.138
4	C	-0.394
5	C	-0.377
6	H	0.187
7	H	0.178
8	H	0.167
9	H	0.169
10	H	0.165
11	H	0.177

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

	x	y	z	Total
	0.426	1.047	0.286	1.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.976	-1.825	0.578
y	-1.825	-29.442	0.943
z	0.578	0.943	-32.300

Traceless
	x	y	z
x	4.895	-1.825	0.578
y	-1.825	-0.304	0.943
z	0.578	0.943	-4.591

Polar
3z²-r²	-9.182
x²-y²	3.466
xy	-1.825
xz	0.578
yz	0.943

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

	x	y	z
x	10.397	0.413	0.641
y	0.413	6.123	0.298
z	0.641	0.298	3.198

<r²> (average value of r²) Å²

<r²>	133.000
(<r²>)^1/2	11.533

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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