CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-230.918266
Energy at 298.15K	-230.924156
HF Energy	-230.918266
Nuclear repulsion energy	159.990306

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3195	2.56
2	A	3209	3190	4.46
3	A	3133	3115	8.33
4	A	3108	3090	1.54
5	A	3107	3089	2.96
6	A	3082	3064	10.36
7	A	1667	1657	84.20
8	A	1646	1636	185.79
9	A	1364	1356	1.15
10	A	1346	1338	22.80
11	A	1310	1302	60.65
12	A	1265	1257	4.13
13	A	1200	1193	248.74
14	A	1097	1091	13.67
15	A	975	969	22.64
16	A	950	945	8.25
17	A	937	932	35.82
18	A	850	845	14.23
19	A	817	812	31.98
20	A	793	789	46.13
21	A	704	700	4.25
22	A	688	684	2.56
23	A	572	569	2.15
24	A	436	433	2.02
25	A	267	266	1.11
26	A	210	209	7.94
27	A	93	93	0.10

Unscaled Zero Point Vibrational Energy (zpe) 19018.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18908.3 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.53820	0.10370	0.09004

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.052	-0.793	0.045
C2	1.292	-0.501	0.013
C3	-0.932	0.243	0.282
C4	1.870	0.703	-0.149
C5	-2.189	0.211	-0.184
H6	1.868	-1.431	0.124
H7	-0.534	1.048	0.923
H8	2.966	0.767	-0.139
H9	1.298	1.626	-0.313
H10	-2.891	1.007	0.095
H11	-2.537	-0.609	-0.828

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3752	1.3789	2.4432	2.3721	2.0254	2.0957	3.4018	2.7926	3.3613	2.6399
C2	1.3752		2.3596	1.3456	3.5583	1.1002	2.5612	2.1055	2.1516	4.4464	3.9209
C3	1.3789	2.3596		2.8720	1.3416	3.2660	1.1040	3.9550	2.6904	2.1111	2.1291
C4	2.4432	1.3456	2.8720		4.0893	2.1516	2.6545	1.0975	1.0982	4.7766	4.6479
C5	2.3721	3.5583	1.3416	4.0893		4.3881	2.1607	5.1851	3.7654	1.0971	1.0987
H6	2.0254	1.1002	3.2660	2.1516	4.3881		3.5434	2.4707	3.1403	5.3473	4.5812
H7	2.0957	2.5612	1.1040	2.6545	2.1607	3.5434		3.6677	2.2839	2.4987	3.1345
H8	3.4018	2.1055	3.9550	1.0975	5.1851	2.4707	3.6677		1.8842	5.8658	5.7135
H9	2.7926	2.1516	2.6904	1.0982	3.7654	3.1403	2.2839	1.8842		4.2534	4.4679
H10	3.3613	4.4464	2.1111	4.7766	1.0971	5.3473	2.4987	5.8658	4.2534		1.8942
H11	2.6399	3.9209	2.1291	4.6479	1.0987	4.5812	3.1345	5.7135	4.4679	1.8942

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	127.782	O1	C2	H6	109.308
O1	C3	C5	121.365	O1	C3	H7	114.687
C2	O1	C3	117.909	C2	C4	H8	118.699
C2	C4	H9	123.069	C3	C5	H10	119.589
C3	C5	H11	121.175	C4	C2	H6	122.900
C5	C3	H7	123.856	H8	C4	H9	118.217
H10	C5	H11	119.228

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.164
2	C	0.065
3	C	0.055
4	C	-0.089
5	C	-0.045
6	H	0.016
7	H	0.022
8	H	0.037
9	H	0.035
10	H	0.036
11	H	0.033

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

	x	y	z	Total
	0.309	0.518	0.252	0.654
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.560	-1.531	0.491
y	-1.531	-29.269	0.846
z	0.491	0.846	-32.383

Traceless
	x	y	z
x	3.266	-1.531	0.491
y	-1.531	0.703	0.846
z	0.491	0.846	-3.969

Polar
3z²-r²	-7.937
x²-y²	1.709
xy	-1.531
xz	0.491
yz	0.846

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

	x	y	z
x	11.519	0.347	0.549
y	0.347	6.746	0.280
z	0.549	0.280	4.015

<r²> (average value of r²) Å²

<r²>	132.989
(<r²>)^1/2	11.532

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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