CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.065680
Energy at 298.15K	-42.071388
Nuclear repulsion energy	84.652125

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3168	20.35
2	A₁	3145	3065	8.55
3	A₁	3120	3040	36.52
4	A₁	1698	1655	4.08
5	A₁	1436	1399	0.68
6	A₁	1349	1314	5.93
7	A₁	1165	1136	16.05
8	A₁	826	805	1.98
9	A₁	499	486	0.10
10	A₁	216	211	0.12
11	A₂	958	933	0.00
12	A₂	885	862	0.00
13	A₂	704	686	0.00
14	A₂	99	97	0.00
15	B₁	974	949	80.53
16	B₁	890	867	144.37
17	B₁	674	657	8.62
18	B₁	89	87	3.47
19	B₂	3251	3168	7.25
20	B₂	3143	3063	0.85
21	B₂	3113	3034	6.63
22	B₂	1646	1604	422.37
23	B₂	1422	1386	47.69
24	B₂	1323	1289	9.37
25	B₂	1172	1142	446.45
26	B₂	1023	997	26.90
27	B₂	475	463	6.91

Unscaled Zero Point Vibrational Energy (zpe) 19271.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18780.4 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 B3LYP/CEP-121G

A	B	C
1.12234	0.08017	0.07482

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.334
C2	1.211	-0.386
C3	-1.211	-0.386
C4	2.400	0.251
C5	-2.400	0.251
H6	1.102	-1.472
H7	-1.102	-1.472
H8	3.319	-0.326
H9	2.460	1.335
H10	-3.319	-0.326
H11	-2.460	1.335

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4092	1.4092	2.4012	2.4012	2.1162	2.1162	3.3844	2.6555	3.3844	2.6555
C2	1.4092		2.4227	1.3480	3.6667	1.0920	2.5560	2.1089	2.1259	4.5311	4.0544
C3	1.4092	2.4227		3.6667	1.3480	2.5560	1.0920	4.5311	4.0544	2.1089	2.1259
C4	2.4012	1.3480	3.6667		4.7994	2.1568	3.9027	1.0854	1.0861	5.7481	4.9790
C5	2.4012	3.6667	1.3480	4.7994		3.9027	2.1568	5.7481	4.9790	1.0854	1.0861
H6	2.1162	1.0920	2.5560	2.1568	3.9027		2.2043	2.4961	3.1183	4.5678	4.5352
H7	2.1162	2.5560	1.0920	3.9027	2.1568	2.2043		4.5678	4.5352	2.4961	3.1183
H8	3.3844	2.1089	4.5311	1.0854	5.7481	2.4961	4.5678		1.8700	6.6388	6.0131
H9	2.6555	2.1259	4.0544	1.0861	4.9790	3.1183	4.5352	1.8700		6.0131	4.9196
H10	3.3844	4.5311	2.1089	5.7481	1.0854	4.5678	2.4961	6.6388	6.0131		1.8700
H11	2.6555	4.0544	2.1259	4.9790	1.0861	4.5352	3.1183	6.0131	4.9196	1.8700

picture of Vinyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	121.109	O1	C2	H6	114.990
O1	C3	C5	121.109	O1	C3	H7	114.990
C2	O1	C3	118.547	C2	C4	H8	119.764
C2	C4	H9	121.336	C3	C5	H10	119.764
C3	C5	H11	121.336	C4	C2	H6	123.901
C5	C3	H7	123.901	H8	C4	H9	118.900
H10	C5	H11	118.900

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.196
2	C	0.094
3	C	0.094
4	C	-0.388
5	C	-0.388
6	H	0.114
7	H	0.114
8	H	0.134
9	H	0.144
10	H	0.134
11	H	0.144

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

	x	y	z	Total
	0.000	0.000	-1.717	1.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.660	0.000	0.000
y	0.000	-26.770	0.000
z	0.000	0.000	-27.871

Traceless
	x	y	z
x	-7.340	0.000	0.000
y	0.000	4.496	0.000
z	0.000	0.000	2.844

Polar
3z²-r²	5.687
x²-y²	-7.891
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	3.809	0.000	0.000
y	0.000	13.588	0.000
z	0.000	0.000	6.696

<r²> (average value of r²) Å²

<r²>	123.441
(<r²>)^1/2	11.110

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.065871
Energy at 298.15K	-42.071831
HF Energy	-42.065871
Nuclear repulsion energy	85.885203

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3164	15.50
2	A	3242	3159	22.34
3	A	3196	3115	9.91
4	A	3149	3069	10.88
5	A	3136	3056	1.36
6	A	3126	3046	5.64
7	A	1668	1625	108.36
8	A	1640	1598	162.91
9	A	1437	1400	3.31
10	A	1422	1386	15.94
11	A	1354	1319	41.24
12	A	1320	1287	5.74
13	A	1206	1175	294.25
14	A	1115	1086	13.09
15	A	996	971	62.79
16	A	986	961	6.08
17	A	980	955	57.10
18	A	904	881	70.29
19	A	887	864	78.38
20	A	827	806	11.28
21	A	716	698	7.07
22	A	700	682	2.65
23	A	577	563	2.42
24	A	436	425	3.86
25	A	259	253	1.85
26	A	195	190	10.79
27	A	86	84	0.36

Unscaled Zero Point Vibrational Energy (zpe) 19403.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18908.5 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 B3LYP/CEP-121G

A	B	C
0.53445	0.09983	0.08719

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.050	-0.789	0.052
C2	1.330	-0.508	0.014
C3	-0.968	0.259	0.294
C4	1.905	0.705	-0.152
C5	-2.223	0.201	-0.196
H6	1.886	-1.434	0.119
H7	-0.594	1.051	0.943
H8	2.989	0.775	-0.158
H9	1.340	1.620	-0.301
H10	-2.941	0.973	0.063
H11	-2.540	-0.615	-0.840

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.4088	1.4137	2.4691	2.4000	2.0424	2.1155	3.4241	2.8038	3.3854	2.6499
C2	1.4088		2.4385	1.3524	3.6284	1.0858	2.6447	2.1041	2.1513	4.5205	3.9638
C3	1.4137	2.4385		2.9418	1.3480	3.3233	1.0904	4.0159	2.7451	2.1110	2.1255
C4	2.4691	1.3524	2.9418		4.1589	2.1560	2.7504	1.0857	1.0863	4.8586	4.6875
C5	2.4000	3.6284	1.3480	4.1589		4.4335	2.1615	5.2430	3.8366	1.0859	1.0864
H6	2.0424	1.0858	3.3233	2.1560	4.4335		3.6066	2.4843	3.1312	5.3946	4.6022
H7	2.1155	2.6447	1.0904	2.7504	2.1615	3.6066		3.7581	2.3688	2.5080	3.1206
H8	3.4241	2.1041	4.0159	1.0857	5.2430	2.4843	3.7581		1.8582	5.9373	5.7410
H9	2.8038	2.1513	2.7451	1.0863	3.8366	3.1312	2.3688	1.8582		4.3452	4.5098
H10	3.3854	4.5205	2.1110	4.8586	1.0859	5.3946	2.5080	5.9373	4.3452		1.8697
H11	2.6499	3.9638	2.1255	4.6875	1.0864	4.6022	3.1206	5.7410	4.5098	1.8697

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	126.801	O1	C2	H6	109.231
O1	C3	C5	120.675	O1	C3	H7	114.689
C2	O1	C3	119.526	C2	C4	H8	118.908
C2	C4	H9	123.437	C3	C5	H10	119.920
C3	C5	H11	121.274	C4	C2	H6	123.957
C5	C3	H7	124.525	H8	C4	H9	117.642
H10	C5	H11	118.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.203
2	C	0.064
3	C	-0.003
4	C	-0.390
5	C	-0.334
6	H	0.148
7	H	0.142
8	H	0.139
9	H	0.158
10	H	0.135
11	H	0.143

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

	x	y	z	Total
	0.429	1.072	0.297	1.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.516	-1.946	0.543
y	-1.946	-30.103	1.053
z	0.543	1.053	-33.207

Traceless
	x	y	z
x	5.139	-1.946	0.543
y	-1.946	-0.242	1.053
z	0.543	1.053	-4.898

Polar
3z²-r²	-9.796
x²-y²	3.587
xy	-1.946
xz	0.543
yz	1.053

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

	x	y	z
x	11.480	0.591	0.592
y	0.591	6.911	0.169
z	0.592	0.169	4.490

<r²> (average value of r²) Å²

<r²>	110.788
(<r²>)^1/2	10.526

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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