CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-230.969484
Energy at 298.15K	-230.975566
HF Energy	-230.969484
Nuclear repulsion energy	162.036449

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3147	6.41
2	A	3280	3143	9.39
3	A	3225	3091	11.89
4	A	3190	3058	3.80
5	A	3187	3055	1.55
6	A	3171	3040	9.66
7	A	1739	1666	93.73
8	A	1716	1644	203.17
9	A	1446	1386	1.82
10	A	1426	1367	21.23
11	A	1375	1318	75.66
12	A	1335	1280	5.55
13	A	1266	1213	282.53
14	A	1155	1108	17.40
15	A	1026	983	31.70
16	A	1003	962	8.82
17	A	990	949	41.14
18	A	895	858	20.88
19	A	872	836	53.29
20	A	854	819	65.79
21	A	742	711	7.62
22	A	727	696	3.10
23	A	593	568	2.44
24	A	458	439	3.12
25	A	287	275	1.58
26	A	212	203	9.42
27	A	96	92	0.37

Unscaled Zero Point Vibrational Energy (zpe) 19773.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18953.1 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/6-311G*

A	B	C
0.53630	0.10710	0.09307

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

Geometric Data calculated at PBE1PBE/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	-0.925	0.213	0.309
C4	1.827	0.711	-0.149
C5	-2.147	0.220	-0.200
H6	1.868	-1.396	0.098
H7	-0.557	0.963	1.006
H8	2.905	0.801	-0.155
H9	1.245	1.614	-0.295
H10	-2.850	0.991	0.092
H11	-2.472	-0.544	-0.897

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3582	1.3637	2.4088	2.3490	2.0045	2.0670	3.3589	2.7522	3.3265	2.6177
C2	1.3582		2.3337	1.3288	3.5056	1.0848	2.5475	2.0823	2.1250	4.3879	3.8584
C3	1.3637	2.3337		2.8332	1.3244	3.2300	1.0884	3.9027	2.6517	2.0879	2.1025
C4	2.4088	1.3288	2.8332		4.0044	2.1225	2.6604	1.0826	1.0837	4.6911	4.5401
C5	2.3490	3.5056	1.3244	4.0044		4.3389	2.1299	5.0862	3.6680	1.0826	1.0840
H6	2.0045	1.0848	3.2300	2.1225	4.3389		3.5031	2.4434	3.0990	5.2875	4.5334
H7	2.0670	2.5475	1.0884	2.6604	2.1299	3.5031		3.6554	2.3152	2.4691	3.0920
H8	3.3589	2.0823	3.9027	1.0826	5.0862	2.4434	3.6554		1.8543	5.7639	5.5924
H9	2.7522	2.1250	2.6517	1.0837	3.6680	3.0990	2.3152	1.8543		4.1597	4.3392
H10	3.3265	4.3879	2.0879	4.6911	1.0826	5.2875	2.4691	5.7639	4.1597		1.8640
H11	2.6177	3.8584	2.1025	4.5401	1.0840	4.5334	3.0920	5.5924	4.3392	1.8640

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	127.394	O1	C2	H6	109.771
O1	C3	C5	121.809	O1	C3	H7	114.439
C2	O1	C3	118.042	C2	C4	H8	119.080
C2	C4	H9	123.169	C3	C5	H10	119.990
C3	C5	H11	121.296	C4	C2	H6	122.829
C5	C3	H7	123.662	H8	C4	H9	117.730
H10	C5	H11	118.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.273
2	C	0.000
3	C	-0.031
4	C	-0.560
5	C	-0.507
6	H	0.220
7	H	0.225
8	H	0.229
9	H	0.238
10	H	0.227
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
	0.341	0.663	0.281	0.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.001	-1.824	0.575
y	-1.824	-29.430	1.082
z	0.575	1.082	-32.579

Traceless
	x	y	z
x	4.003	-1.824	0.575
y	-1.824	0.360	1.082
z	0.575	1.082	-4.364

Polar
3z²-r²	-8.727
x²-y²	2.429
xy	-1.824
xz	0.575
yz	1.082

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

	x	y	z
x	10.538	0.413	0.578
y	0.413	6.529	0.188
z	0.578	0.188	4.362

<r²> (average value of r²) Å²

<r²>	129.605
(<r²>)^1/2	11.384

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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