CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-230.989940
Energy at 298.15K	-230.996020
HF Energy	-230.989940
Nuclear repulsion energy	161.988174

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3149	6.79
2	A	3278	3145	9.88
3	A	3224	3093	12.16
4	A	3188	3059	3.71
5	A	3185	3057	1.38
6	A	3169	3041	10.27
7	A	1736	1666	94.17
8	A	1713	1644	199.73
9	A	1446	1388	1.70
10	A	1426	1369	19.49
11	A	1374	1319	73.28
12	A	1335	1281	5.52
13	A	1262	1211	286.51
14	A	1154	1107	17.27
15	A	1024	983	33.17
16	A	1002	962	8.54
17	A	989	949	41.60
18	A	894	858	22.18
19	A	872	837	52.12
20	A	854	820	65.72
21	A	742	712	7.69
22	A	726	697	3.13
23	A	593	569	2.42
24	A	458	440	3.17
25	A	286	274	1.55
26	A	213	204	9.46
27	A	96	92	0.36

Unscaled Zero Point Vibrational Energy (zpe) 19760.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18961.7 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 HSEh1PBE/6-311G*

A	B	C
0.53659	0.10697	0.09298

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.043	-0.794	0.047
C2	1.280	-0.490	0.003
C3	-0.926	0.213	0.309
C4	1.828	0.711	-0.149
C5	-2.148	0.220	-0.200
H6	1.868	-1.397	0.097
H7	-0.558	0.964	1.006
H8	2.907	0.801	-0.155
H9	1.246	1.613	-0.295
H10	-2.852	0.989	0.091
H11	-2.472	-0.544	-0.897

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3590	1.3645	2.4095	2.3496	2.0049	2.0672	3.3598	2.7523	3.3272	2.6177
C2	1.3590		2.3357	1.3287	3.5074	1.0846	2.5493	2.0824	2.1246	4.3901	3.8594
C3	1.3645	2.3357		2.8355	1.3242	3.2315	1.0882	3.9048	2.6536	2.0879	2.1021
C4	2.4095	1.3287	2.8355		4.0069	2.1224	2.6627	1.0824	1.0835	4.6943	4.5418
C5	2.3496	3.5074	1.3242	4.0069		4.3399	2.1298	5.0884	3.6705	1.0824	1.0839
H6	2.0049	1.0846	3.2315	2.1224	4.3399		3.5047	2.4439	3.0985	5.2888	4.5336
H7	2.0672	2.5493	1.0882	2.6627	2.1298	3.5047		3.6577	2.3173	2.4696	3.0916
H8	3.3598	2.0824	3.9048	1.0824	5.0884	2.4439	3.6577		1.8538	5.7669	5.5940
H9	2.7523	2.1246	2.6536	1.0835	3.6705	3.0985	2.3173	1.8538		4.1632	4.3410
H10	3.3272	4.3901	2.0879	4.6943	1.0824	5.2888	2.4696	5.7669	4.1632		1.8635
H11	2.6177	3.8594	2.1021	4.5418	1.0839	4.5336	3.0916	5.5940	4.3410	1.8635

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	127.399	O1	C2	H6	109.755
O1	C3	C5	121.811	O1	C3	H7	114.412
C2	O1	C3	118.096	C2	C4	H8	119.115
C2	C4	H9	123.151	C3	C5	H10	120.019
C3	C5	H11	121.283	C4	C2	H6	122.840
C5	C3	H7	123.686	H8	C4	H9	117.712
H10	C5	H11	118.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.272
2	C	0.000
3	C	-0.033
4	C	-0.559
5	C	-0.506
6	H	0.220
7	H	0.225
8	H	0.228
9	H	0.237
10	H	0.226
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
	0.340	0.665	0.280	0.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.000	-1.824	0.570
y	-1.824	-29.448	1.079
z	0.570	1.079	-32.588

Traceless
	x	y	z
x	4.018	-1.824	0.570
y	-1.824	0.346	1.079
z	0.570	1.079	-4.364

Polar
3z²-r²	-8.728
x²-y²	2.448
xy	-1.824
xz	0.570
yz	1.079

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

	x	y	z
x	10.569	0.414	0.577
y	0.414	6.535	0.190
z	0.577	0.190	4.365

<r²> (average value of r²) Å²

<r²>	129.710
(<r²>)^1/2	11.389

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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