CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-231.291507
Energy at 298.15K	-231.297305
HF Energy	-231.291507
Nuclear repulsion energy	159.081091

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3150	5.68
2	A₁	3169	3063	1.13
3	A₁	3147	3042	23.68
4	A₁	1736	1679	4.59
5	A₁	1441	1393	0.57
6	A₁	1359	1314	4.25
7	A₁	1208	1168	15.12
8	A₁	865	836	3.70
9	A₁	523	505	0.43
10	A₁	231	224	0.00
11	A₂	965	933	0.00
12	A₂	868	839	0.00
13	A₂	718	694	0.00
14	A₂	109	106	0.00
15	B₁	979	947	40.97
16	B₁	872	843	108.26
17	B₁	693	670	8.95
18	B₁	86	83	1.41
19	B₂	3259	3150	1.41
20	B₂	3168	3063	0.21
21	B₂	3140	3035	5.23
22	B₂	1685	1629	450.39
23	B₂	1427	1380	63.19
24	B₂	1335	1290	13.48
25	B₂	1215	1175	469.94
26	B₂	1037	1003	9.11
27	B₂	493	477	8.40

Unscaled Zero Point Vibrational Energy (zpe) 19493.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18844.1 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.17883	0.08382	0.07826

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.327
C2	1.173	-0.371
C3	-1.173	-0.371
C4	2.350	0.235
C5	-2.350	0.235
H6	1.066	-1.451
H7	-1.066	-1.451
H8	3.253	-0.354
H9	2.432	1.312
H10	-3.253	-0.354
H11	-2.432	1.312

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3651	1.3651	2.3519	2.3519	2.0727	2.0727	3.3235	2.6240	3.3235	2.6240
C2	1.3651		2.3461	1.3241	3.5750	1.0848	2.4854	2.0799	2.1022	4.4260	3.9788
C3	1.3651	2.3461		3.5750	1.3241	2.4854	1.0848	4.4260	3.9788	2.0799	2.1022
C4	2.3519	1.3241	3.5750		4.7002	2.1196	3.8093	1.0784	1.0801	5.6340	4.9018
C5	2.3519	3.5750	1.3241	4.7002		3.8093	2.1196	5.6340	4.9018	1.0784	1.0801
H6	2.0727	1.0848	2.4854	2.1196	3.8093		2.1314	2.4466	3.0825	4.4556	4.4574
H7	2.0727	2.4854	1.0848	3.8093	2.1196	2.1314		4.4556	4.4574	2.4466	3.0825
H8	3.3235	2.0799	4.4260	1.0784	5.6340	2.4466	4.4556		1.8580	6.5058	5.9242
H9	2.6240	2.1022	3.9788	1.0801	4.9018	3.0825	4.4574	1.8580		5.9242	4.8639
H10	3.3235	4.4260	2.0799	5.6340	1.0784	4.4556	2.4466	6.5058	5.9242		1.8580
H11	2.6240	3.9788	2.1022	4.9018	1.0801	4.4574	3.0825	5.9242	4.8639	1.8580

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	121.975	O1	C2	H6	115.080
O1	C3	C5	121.975	O1	C3	H7	115.080
C2	O1	C3	118.480	C2	C4	H8	119.579
C2	C4	H9	121.612	C3	C5	H10	119.579
C3	C5	H11	121.612	C4	C2	H6	122.945
C5	C3	H7	122.945	H8	C4	H9	118.809
H10	C5	H11	118.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.169
2	C	0.079
3	C	0.079
4	C	-0.316
5	C	-0.316
6	H	0.083
7	H	0.083
8	H	0.118
9	H	0.119
10	H	0.118
11	H	0.119

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	-1.255	1.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.062	0.000	0.000
y	0.000	-28.144	-0.004
z	0.000	-0.004	-27.921

Traceless
	x	y	z
x	-6.029	0.000	0.000
y	0.000	2.847	-0.004
z	0.000	-0.004	3.182

Polar
3z²-r²	6.365
x²-y²	-5.918
xy	0.000
xz	0.000
yz	-0.004

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

	x	y	z
x	4.475	0.000	0.000
y	0.000	13.218	0.001
z	0.000	0.001	6.937

<r²> (average value of r²) Å²

<r²>	147.895
(<r²>)^1/2	12.161

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-231.290813
Energy at 298.15K	-231.296881
HF Energy	-231.290813
Nuclear repulsion energy	161.566815

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3146	6.65
2	A	3253	3145	4.65
3	A	3193	3087	7.78
4	A	3168	3063	4.55
5	A	3166	3060	0.47
6	A	3152	3047	6.86
7	A	1708	1651	93.24
8	A	1685	1629	192.33
9	A	1444	1396	1.20
10	A	1426	1378	17.08
11	A	1367	1322	57.57
12	A	1331	1287	4.27
13	A	1240	1199	303.86
14	A	1139	1101	13.65
15	A	1016	982	44.37
16	A	1000	967	7.16
17	A	990	957	36.39
18	A	893	863	50.89
19	A	874	845	18.69
20	A	867	838	50.91
21	A	735	711	6.86
22	A	720	696	3.30
23	A	595	576	2.76
24	A	456	441	2.64
25	A	276	267	1.12
26	A	205	198	8.51
27	A	93	90	0.21

Unscaled Zero Point Vibrational Energy (zpe) 19623.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18970.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.55234	0.10508	0.09152

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.779	0.052
C2	1.287	-0.494	0.009
C3	-0.936	0.238	0.286
C4	1.856	0.695	-0.147
C5	-2.170	0.205	-0.190
H6	1.860	-1.406	0.107
H7	-0.561	1.027	0.928
H8	2.933	0.760	-0.154
H9	1.295	1.606	-0.289
H10	-2.867	0.984	0.077
H11	-2.507	-0.595	-0.833

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3654	1.3703	2.4158	2.3521	2.0086	2.0718	3.3610	2.7583	3.3260	2.6199
C2	1.3654		2.3564	1.3275	3.5328	1.0812	2.5636	2.0759	2.1214	4.4103	3.8874
C3	1.3703	2.3564		2.8617	1.3233	3.2479	1.0839	3.9283	2.6791	2.0815	2.1008
C4	2.4158	1.3275	2.8617		4.0558	2.1162	2.6658	1.0790	1.0794	4.7375	4.6006
C5	2.3521	3.5328	1.3233	4.0558		4.3503	2.1243	5.1332	3.7386	1.0790	1.0804
H6	2.0086	1.0812	3.2479	2.1162	4.3503		3.5287	2.4316	3.0901	5.2973	4.5397
H7	2.0718	2.5636	1.0839	2.6658	2.1243	3.5287		3.6669	2.2933	2.4588	3.0847
H8	3.3610	2.0759	3.9283	1.0790	5.1332	2.4316	3.6669		1.8485	5.8092	5.6468
H9	2.7583	2.1214	2.6791	1.0794	3.7386	3.0901	2.2933	1.8485		4.2243	4.4261
H10	3.3260	4.4103	2.0815	4.7375	1.0790	5.2973	2.4588	5.8092	4.2243		1.8578
H11	2.6199	3.8874	2.1008	4.6006	1.0804	4.5397	3.0847	5.6468	4.4261	1.8578

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	127.554	O1	C2	H6	109.818
O1	C3	C5	121.664	O1	C3	H7	114.668
C2	O1	C3	118.937	C2	C4	H8	118.867
C2	C4	H9	123.294	C3	C5	H10	119.762
C3	C5	H11	121.522	C4	C2	H6	122.620
C5	C3	H7	123.586	H8	C4	H9	117.828
H10	C5	H11	118.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.186
2	C	0.037
3	C	0.080
4	C	-0.327
5	C	-0.305
6	H	0.131
7	H	0.096
8	H	0.119
9	H	0.115
10	H	0.118
11	H	0.122

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

	x	y	z	Total
	0.329	0.612	0.246	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.685	-1.589	0.513
y	-1.589	-29.669	0.924
z	0.513	0.924	-32.785

Traceless
	x	y	z
x	3.542	-1.589	0.513
y	-1.589	0.567	0.924
z	0.513	0.924	-4.109

Polar
3z²-r²	-8.217
x²-y²	1.984
xy	-1.589
xz	0.513
yz	0.924

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

	x	y	z
x	11.348	0.476	0.473
y	0.476	7.118	0.145
z	0.473	0.145	5.059

<r²> (average value of r²) Å²

<r²>	131.317
(<r²>)^1/2	11.459

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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