CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-230.918605
Energy at 298.15K	-230.924694
HF Energy	-230.918605
Nuclear repulsion energy	161.785393

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3156	4.22
2	A	3309	3154	6.63
3	A	3246	3094	10.67
4	A	3220	3069	1.62
5	A	3218	3067	3.08
6	A	3195	3045	10.17
7	A	1756	1674	95.76
8	A	1735	1653	184.39
9	A	1459	1390	1.63
10	A	1441	1373	30.75
11	A	1384	1319	67.98
12	A	1343	1280	5.08
13	A	1280	1220	261.90
14	A	1161	1106	16.41
15	A	1030	982	28.25
16	A	1013	965	5.88
17	A	998	951	32.31
18	A	899	857	19.09
19	A	878	837	48.82
20	A	859	819	61.56
21	A	743	708	4.45
22	A	727	693	1.58
23	A	595	567	2.41
24	A	458	436	2.46
25	A	289	275	1.67
26	A	212	202	9.21
27	A	96	92	0.32

Unscaled Zero Point Vibrational Energy (zpe) 19926.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 18991.8 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/6-31G**

A	B	C
0.53860	0.10660	0.09258

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.045	-0.793	0.046
C2	1.281	-0.493	0.005
C3	-0.923	0.221	0.301
C4	1.834	0.708	-0.149
C5	-2.155	0.217	-0.194
H6	1.867	-1.402	0.106
H7	-0.545	0.986	0.978
H8	2.914	0.795	-0.150
H9	1.254	1.613	-0.299
H10	-2.855	0.994	0.091
H11	-2.490	-0.560	-0.873

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3601	1.3655	2.4131	2.3518	2.0076	2.0696	3.3640	2.7555	3.3300	2.6222
C2	1.3601		2.3359	1.3317	3.5145	1.0858	2.5434	2.0858	2.1278	4.3956	3.8723
C3	1.3655	2.3359		2.8358	1.3275	3.2339	1.0894	3.9061	2.6523	2.0906	2.1075
C4	2.4131	1.3317	2.8358		4.0195	2.1257	2.6469	1.0836	1.0846	4.7031	4.5639
C5	2.3518	3.5145	1.3275	4.0195		4.3462	2.1346	5.1022	3.6849	1.0836	1.0849
H6	2.0076	1.0858	3.2339	2.1257	4.3462		3.5045	2.4468	3.1024	5.2947	4.5441
H7	2.0696	2.5434	1.0894	2.6469	2.1346	3.5045		3.6433	2.2930	2.4735	3.0980
H8	3.3640	2.0858	3.9061	1.0836	5.1022	2.4468	3.6433		1.8566	5.7769	5.6180
H9	2.7555	2.1278	2.6523	1.0846	3.6849	3.1024	2.2930	1.8566		4.1727	4.3663
H10	3.3300	4.3956	2.0906	4.7031	1.0836	5.2947	2.4735	5.7769	4.1727		1.8651
H11	2.6222	3.8723	2.1075	4.5639	1.0849	4.5441	3.0980	5.6180	4.3663	1.8651

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	127.384	O1	C2	H6	109.822
O1	C3	C5	121.681	O1	C3	H7	114.466
C2	O1	C3	117.965	C2	C4	H8	119.082
C2	C4	H9	123.096	C3	C5	H10	119.902
C3	C5	H11	121.436	C4	C2	H6	122.789
C5	C3	H7	123.767	H8	C4	H9	117.806
H10	C5	H11	118.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.443
2	C	0.126
3	C	0.129
4	C	-0.457
5	C	-0.441
6	H	0.182
7	H	0.178
8	H	0.180
9	H	0.182
10	H	0.178
11	H	0.186

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

	x	y	z	Total
	0.358	0.670	0.283	0.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.582	-1.677	0.567
y	-1.677	-28.961	0.970
z	0.567	0.970	-31.900

Traceless
	x	y	z
x	3.849	-1.677	0.567
y	-1.677	0.280	0.970
z	0.567	0.970	-4.129

Polar
3z²-r²	-8.258
x²-y²	2.379
xy	-1.677
xz	0.567
yz	0.970

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

	x	y	z
x	10.212	0.315	0.624
y	0.315	6.187	0.275
z	0.624	0.275	3.558

<r²> (average value of r²) Å²

<r²>	129.742
(<r²>)^1/2	11.390

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHOCHCH2 (Vinyl ether)

using model chemistry: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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