CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-230.936552
Energy at 298.15K	-230.942610
HF Energy	-230.936552
Nuclear repulsion energy	161.527549

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3178	1.74
2	A	3301	3173	3.56
3	A	3230	3106	8.28
4	A	3199	3076	1.78
5	A	3196	3073	3.54
6	A	3179	3056	7.74
7	A	1743	1676	93.65
8	A	1721	1655	210.31
9	A	1415	1361	1.21
10	A	1398	1344	39.39
11	A	1357	1305	78.72
12	A	1312	1261	4.50
13	A	1261	1213	257.72
14	A	1144	1100	17.04
15	A	1015	976	22.76
16	A	999	960	5.86
17	A	987	949	35.25
18	A	892	857	21.48
19	A	872	839	34.27
20	A	849	817	53.92
21	A	737	708	5.15
22	A	722	694	1.92
23	A	590	568	2.30
24	A	453	435	2.52
25	A	280	269	1.32
26	A	210	202	8.78
27	A	93	90	0.22

Unscaled Zero Point Vibrational Energy (zpe) 19728.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 18969.0 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/cc-pVDZ

A	B	C
0.53890	0.10627	0.09226

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.792	0.049
C2	1.279	-0.494	0.007
C3	-0.923	0.225	0.296
C4	1.839	0.707	-0.149
C5	-2.160	0.215	-0.193
H6	1.867	-1.410	0.104
H7	-0.542	1.007	0.964
H8	2.927	0.782	-0.152
H9	1.259	1.619	-0.296
H10	-2.858	1.001	0.089
H11	-2.494	-0.579	-0.863

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3599	1.3650	2.4172	2.3530	2.0121	2.0772	3.3701	2.7631	3.3350	2.6206
C2	1.3599		2.3352	1.3344	3.5173	1.0921	2.5469	2.0896	2.1346	4.4008	3.8736
C3	1.3650	2.3352		2.8393	1.3301	3.2398	1.0958	3.9153	2.6557	2.0953	2.1117
C4	2.4172	1.3344	2.8393		4.0297	2.1316	2.6459	1.0897	1.0907	4.7132	4.5766
C5	2.3530	3.5173	1.3301	4.0297		4.3526	2.1406	5.1181	3.6974	1.0895	1.0911
H6	2.0121	1.0921	3.2398	2.1316	4.3526		3.5187	2.4473	3.1144	5.3053	4.5442
H7	2.0772	2.5469	1.0958	2.6459	2.1406	3.5187		3.6506	2.2815	2.4758	3.1083
H8	3.3701	2.0896	3.9153	1.0897	5.1181	2.4473	3.6506		1.8712	5.7943	5.6343
H9	2.7631	2.1346	2.6557	1.0907	3.6974	3.1144	2.2815	1.8712		4.1814	4.3866
H10	3.3350	4.4008	2.0953	4.7132	1.0895	5.3053	2.4758	5.7943	4.1814		1.8809
H11	2.6206	3.8736	2.1117	4.5766	1.0911	4.5442	3.1083	5.6343	4.3866	1.8809

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	127.577	O1	C2	H6	109.811
O1	C3	C5	121.631	O1	C3	H7	114.710
C2	O1	C3	117.955	C2	C4	H8	118.743
C2	C4	H9	123.021	C3	C5	H10	119.668
C3	C5	H11	121.109	C4	C2	H6	122.606
C5	C3	H7	123.578	H8	C4	H9	118.223
H10	C5	H11	119.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.217
2	C	0.079
3	C	0.063
4	C	-0.131
5	C	-0.079
6	H	0.036
7	H	0.040
8	H	0.054
9	H	0.052
10	H	0.052
11	H	0.051

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

	x	y	z	Total
	0.333	0.586	0.270	0.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.235	-1.662	0.522
y	-1.662	-29.201	0.951
z	0.522	0.951	-32.235

Traceless
	x	y	z
x	3.483	-1.662	0.522
y	-1.662	0.534	0.951
z	0.522	0.951	-4.017

Polar
3z²-r²	-8.034
x²-y²	1.966
xy	-1.662
xz	0.522
yz	0.951

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

	x	y	z
x	10.688	0.374	0.596
y	0.374	6.534	0.253
z	0.596	0.253	4.006

<r²> (average value of r²) Å²

<r²>	130.363
(<r²>)^1/2	11.418

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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