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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-231.138382
Energy at 298.15K	-231.144047
HF Energy	-231.138382
Nuclear repulsion energy	158.449774

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3166	7.63
2	A₁	3116	3076	0.18
3	A₁	3088	3048	28.70
4	A₁	1686	1664	2.83
5	A₁	1406	1388	0.44
6	A₁	1330	1313	4.46
7	A₁	1176	1160	13.37
8	A₁	843	832	3.71
9	A₁	514	507	0.23
10	A₁	226	223	0.01
11	A₂	936	924	0.00
12	A₂	826	816	0.00
13	A₂	695	686	0.00
14	A₂	100	99	0.00
15	B₁	945	933	51.57
16	B₁	829	818	101.66
17	B₁	667	658	13.49
18	B₁	85	84	1.11
19	B₂	3208	3166	1.68
20	B₂	3116	3075	0.09
21	B₂	3082	3041	4.52
22	B₂	1632	1611	451.93
23	B₂	1391	1373	59.35
24	B₂	1307	1290	20.24
25	B₂	1178	1163	447.76
26	B₂	1009	996	11.34
27	B₂	483	477	8.12

Unscaled Zero Point Vibrational Energy (zpe) 19039.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 18792.0 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 B97D3/6-311+G(3df,2p)

A	B	C
1.16519	0.08326	0.07771

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.330
C2	1.175	-0.374
C3	-1.175	-0.374
C4	2.359	0.237
C5	-2.359	0.237
H6	1.063	-1.458
H7	-1.063	-1.458
H8	3.263	-0.358
H9	2.445	1.318
H10	-3.263	-0.358
H11	-2.445	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3695	1.3695	2.3607	2.3607	2.0799	2.0799	3.3353	2.6369	3.3353	2.6369
C2	1.3695		2.3499	1.3321	3.5861	1.0898	2.4866	2.0886	2.1152	4.4384	3.9956
C3	1.3695	2.3499		3.5861	1.3321	2.4866	1.0898	4.4384	3.9956	2.0886	2.1152
C4	2.3607	1.3321	3.5861		4.7177	2.1333	3.8184	1.0828	1.0845	5.6537	4.9239
C5	2.3607	3.5861	1.3321	4.7177		3.8184	2.1333	5.6537	4.9239	1.0828	1.0845
H6	2.0799	1.0898	2.4866	2.1333	3.8184		2.1259	2.4599	3.1006	4.4639	4.4731
H7	2.0799	2.4866	1.0898	3.8184	2.1333	2.1259		4.4639	4.4731	2.4599	3.1006
H8	3.3353	2.0886	4.4384	1.0828	5.6537	2.4599	4.4639		1.8654	6.5269	5.9494
H9	2.6369	2.1152	3.9956	1.0845	4.9239	3.1006	4.4731	1.8654		5.9494	4.8898
H10	3.3353	4.4384	2.0886	5.6537	1.0828	4.4639	2.4599	6.5269	5.9494		1.8654
H11	2.6369	3.9956	2.1152	4.9239	1.0845	4.4731	3.1006	5.9494	4.8898	1.8654

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	120.062	O1	C2	H6	117.927
O1	C3	C5	120.062	O1	C3	H7	117.927
C2	O1	C3	115.699	C2	C4	H8	119.156
C2	C4	H9	120.904	C3	C5	H10	119.156
C3	C5	H11	120.904	C4	C2	H6	122.011
C5	C3	H7	122.011	H8	C4	H9	119.940
H10	C5	H11	119.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.499
2	C	0.327
3	C	0.327
4	C	-0.462
5	C	-0.462
6	H	0.119
7	H	0.119
8	H	0.138
9	H	0.128
10	H	0.138
11	H	0.128

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	-1.148	1.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.369	0.000	0.000
y	0.000	-28.372	0.000
z	0.000	0.000	-28.040

Traceless
	x	y	z
x	-6.163	0.000	0.000
y	0.000	2.832	0.000
z	0.000	0.000	3.330

Polar
3z²-r²	6.661
x²-y²	-5.997
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	6.255	0.000	0.000
y	0.000	14.510	0.000
z	0.000	0.000	7.609

<r²> (average value of r²) Å²

<r²>	148.952
(<r²>)^1/2	12.205

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-231.138515
Energy at 298.15K	-231.144473
HF Energy	-231.138515
Nuclear repulsion energy	161.047427

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3161	10.88
2	A	3202	3160	3.23
3	A	3140	3100	8.79
4	A	3114	3074	3.94
5	A	3112	3072	0.25
6	A	3093	3053	9.56
7	A	1658	1636	89.18
8	A	1634	1613	193.41
9	A	1410	1391	1.01
10	A	1390	1372	14.26
11	A	1336	1319	54.58
12	A	1302	1285	4.41
13	A	1199	1183	286.35
14	A	1110	1095	12.33
15	A	987	974	48.46
16	A	967	954	9.45
17	A	955	942	42.09
18	A	857	846	35.12
19	A	846	835	25.41
20	A	824	813	51.71
21	A	715	706	8.06
22	A	698	689	5.37
23	A	581	574	2.56
24	A	449	443	2.74
25	A	277	274	0.97
26	A	206	204	8.09
27	A	88	87	0.26

Unscaled Zero Point Vibrational Energy (zpe) 19176.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 18927.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.53776	0.10521	0.09148

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.046	-0.793	0.049
C2	1.291	-0.496	0.007
C3	-0.933	0.227	0.300
C4	1.847	0.708	-0.150
C5	-2.168	0.214	-0.196
H6	1.873	-1.408	0.103
H7	-0.555	0.999	0.968
H8	2.928	0.789	-0.156
H9	1.270	1.615	-0.292
H10	-2.867	0.991	0.089
H11	-2.504	-0.568	-0.870

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3703	1.3749	2.4238	2.3618	2.0151	2.0772	3.3739	2.7644	3.3384	2.6339
C2	1.3703		2.3573	1.3353	3.5376	1.0857	2.5628	2.0865	2.1315	4.4173	3.8959
C3	1.3749	2.3573		2.8573	1.3308	3.2533	1.0889	3.9280	2.6701	2.0902	2.1130
C4	2.4238	1.3353	2.8573		4.0461	2.1313	2.6655	1.0834	1.0839	4.7290	4.5911
C5	2.3618	3.5376	1.3308	4.0461		4.3643	2.1385	5.1284	3.7140	1.0834	1.0847
H6	2.0151	1.0857	3.2533	2.1313	4.3643		3.5264	2.4505	3.1071	5.3124	4.5613
H7	2.0772	2.5628	1.0889	2.6655	2.1385	3.5264		3.6658	2.3016	2.4737	3.1028
H8	3.3739	2.0865	3.9280	1.0834	5.1284	2.4505	3.6658		1.8569	5.8036	5.6436
H9	2.7644	2.1315	2.6701	1.0839	3.7140	3.1071	2.3016	1.8569		4.2013	4.3975
H10	3.3384	4.4173	2.0902	4.7290	1.0834	5.3124	2.4737	5.8036	4.2013		1.8652
H11	2.6339	3.8959	2.1130	4.5911	1.0847	4.5613	3.1028	5.6436	4.3975	1.8652

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	127.137	O1	C2	H6	110.086
O1	C3	C5	122.054	O1	C3	H7	114.255
C2	O1	C3	118.573	C2	C4	H8	119.081
C2	C4	H9	123.237	C3	C5	H10	119.870
C3	C5	H11	121.712	C4	C2	H6	122.772
C5	C3	H7	123.608	H8	C4	H9	117.673
H10	C5	H11	118.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.531
2	C	0.260
3	C	0.254
4	C	-0.374
5	C	-0.411
6	H	0.116
7	H	0.143
8	H	0.136
9	H	0.140
10	H	0.136
11	H	0.131

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

	x	y	z	Total
	0.305	0.580	0.228	0.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.863	-1.538	0.525
y	-1.538	-29.904	0.942
z	0.525	0.942	-32.929

Traceless
	x	y	z
x	3.554	-1.538	0.525
y	-1.538	0.492	0.942
z	0.525	0.942	-4.046

Polar
3z²-r²	-8.091
x²-y²	2.041
xy	-1.538
xz	0.525
yz	0.942

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

	x	y	z
x	12.431	0.482	0.374
y	0.482	7.901	0.016
z	0.374	0.016	6.595

<r²> (average value of r²) Å²

<r²>	131.653
(<r²>)^1/2	11.474

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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