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 B3LYP/6-31G*

	hartrees
Energy at 0K	-231.196369
Energy at 298.15K	-231.202113
Nuclear repulsion energy	158.531573

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3154	8.86
2	A₁	3197	3070	0.79
3	A₁	3166	3040	33.87
4	A₁	1762	1692	4.73
5	A₁	1458	1400	0.06
6	A₁	1375	1320	4.64
7	A₁	1217	1169	19.65
8	A₁	870	835	3.09
9	A₁	524	503	0.50
10	A₁	232	223	0.00
11	A₂	972	934	0.00
12	A₂	846	812	0.00
13	A₂	718	690	0.00
14	A₂	113	108	0.00
15	B₁	982	943	37.60
16	B₁	849	816	104.52
17	B₁	686	659	3.93
18	B₁	83	80	1.48
19	B₂	3284	3154	2.65
20	B₂	3197	3070	0.06
21	B₂	3158	3033	4.85
22	B₂	1715	1647	416.59
23	B₂	1447	1390	69.10
24	B₂	1349	1295	11.46
25	B₂	1235	1186	421.26
26	B₂	1041	999	6.22
27	B₂	491	471	7.80

Unscaled Zero Point Vibrational Energy (zpe) 19626.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 18847.1 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 B3LYP/6-31G*

A	B	C
1.16856	0.08330	0.07776

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.328
C2	1.175	-0.373
C3	-1.175	-0.373
C4	2.358	0.237
C5	-2.358	0.237
H6	1.065	-1.457
H7	-1.065	-1.457
H8	3.267	-0.353
H9	2.440	1.318
H10	-3.267	-0.353
H11	-2.440	1.318

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3683	1.3683	2.3595	2.3595	2.0788	2.0788	3.3367	2.6337	3.3367	2.6337
C2	1.3683		2.3506	1.3306	3.5853	1.0897	2.4893	2.0915	2.1122	4.4420	3.9916
C3	1.3683	2.3506		3.5853	1.3306	2.4893	1.0897	4.4420	3.9916	2.0915	2.1122
C4	2.3595	1.3306	3.5853		4.7155	2.1308	3.8195	1.0833	1.0846	5.6552	4.9184
C5	2.3595	3.5853	1.3306	4.7155		3.8195	2.1308	5.6552	4.9184	1.0833	1.0846
H6	2.0788	1.0897	2.4893	2.1308	3.8195		2.1310	2.4629	3.0975	4.4708	4.4715
H7	2.0788	2.4893	1.0897	3.8195	2.1308	2.1310		4.4708	4.4715	2.4629	3.0975
H8	3.3367	2.0915	4.4420	1.0833	5.6552	2.4629	4.4708		1.8641	6.5333	5.9465
H9	2.6337	2.1122	3.9916	1.0846	4.9184	3.0975	4.4715	1.8641		5.9465	4.8805
H10	3.3367	4.4420	2.0915	5.6552	1.0833	4.4708	2.4629	6.5333	5.9465		1.8641
H11	2.6337	3.9916	2.1122	4.9184	1.0846	4.4715	3.0975	5.9465	4.8805	1.8641

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	121.906	O1	C2	H6	115.023
O1	C3	C5	121.906	O1	C3	H7	115.023
C2	O1	C3	118.389	C2	C4	H8	119.750
C2	C4	H9	121.650	C3	C5	H10	119.750
C3	C5	H11	121.650	C4	C2	H6	123.071
C5	C3	H7	123.071	H8	C4	H9	118.600
H10	C5	H11	118.600

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.434	-0.176	-0.141
2	C	0.177	0.127	0.109
3	C	0.177	0.127	0.109
4	C	-0.398	-0.480	-0.550
5	C	-0.398	-0.480	-0.550
6	H	0.137	0.089	0.103
7	H	0.137	0.089	0.103
8	H	0.147	0.167	0.197
9	H	0.154	0.185	0.210
10	H	0.147	0.167	0.197
11	H	0.154	0.185	0.210

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	-1.320	1.320
CHELPG	0.000	0.000	-1.298	1.298
AIM
ESP	0.000	0.000	-1.315	1.315

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.141	0.000	0.000
y	0.000	-27.307	0.000
z	0.000	0.000	-27.338

Traceless
	x	y	z
x	-5.818	0.000	0.000
y	0.000	2.933	0.000
z	0.000	0.000	2.885

Polar
3z²-r²	5.771
x²-y²	-5.834
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	2.686	0.000	0.000
y	0.000	12.351	0.000
z	0.000	0.000	6.193

<r²> (average value of r²) Å²

<r²>	148.257
(<r²>)^1/2	12.176

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-231.196291
Energy at 298.15K	-231.202319
HF Energy	-231.196291
Nuclear repulsion energy	161.026196

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3150	8.49
2	A	3279	3149	8.64
3	A	3222	3094	11.80
4	A	3196	3069	4.66
5	A	3194	3067	0.76
6	A	3175	3049	10.65
7	A	1734	1665	92.50
8	A	1712	1644	164.50
9	A	1461	1403	1.08
10	A	1443	1385	24.51
11	A	1380	1325	52.60
12	A	1343	1290	4.32
13	A	1256	1206	283.63
14	A	1148	1103	14.11
15	A	1023	982	38.84
16	A	1004	964	5.55
17	A	991	952	30.83
18	A	883	848	24.64
19	A	870	836	36.46
20	A	852	818	52.80
21	A	735	706	4.01
22	A	720	691	1.34
23	A	593	570	2.59
24	A	455	437	2.37
25	A	281	270	1.44
26	A	207	198	8.97
27	A	95	92	0.27

Unscaled Zero Point Vibrational Energy (zpe) 19766.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 18982.1 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 B3LYP/6-31G*

A	B	C
0.54235	0.10477	0.09123

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.047	-0.788	0.047
C2	1.290	-0.495	0.008
C3	-0.936	0.230	0.297
C4	1.856	0.703	-0.149
C5	-2.172	0.213	-0.194
H6	1.865	-1.409	0.113
H7	-0.560	1.003	0.965
H8	2.937	0.779	-0.148
H9	1.288	1.613	-0.301
H10	-2.876	0.988	0.086
H11	-2.506	-0.573	-0.863

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3692	1.3743	2.4254	2.3606	2.0121	2.0767	3.3763	2.7691	3.3400	2.6304
C2	1.3692		2.3585	1.3340	3.5388	1.0856	2.5650	2.0883	2.1307	4.4222	3.8952
C3	1.3743	2.3585		2.8666	1.3298	3.2509	1.0886	3.9370	2.6860	2.0933	2.1108
C4	2.4254	1.3340	2.8666		4.0577	2.1281	2.6773	1.0838	1.0842	4.7463	4.6004
C5	2.3606	3.5388	1.3298	4.0577		4.3615	2.1367	5.1404	3.7337	1.0839	1.0849
H6	2.0121	1.0856	3.2509	2.1281	4.3615		3.5250	2.4506	3.1050	5.3128	4.5564
H7	2.0767	2.5650	1.0886	2.6773	2.1367	3.5250		3.6766	2.3211	2.4773	3.1005
H8	3.3763	2.0883	3.9370	1.0838	5.1404	2.4506	3.6766		1.8549	5.8215	5.6539
H9	2.7691	2.1307	2.6860	1.0842	3.7337	3.1050	2.3211	1.8549		4.2279	4.4144
H10	3.3400	4.4222	2.0933	4.7463	1.0839	5.3128	2.4773	5.8215	4.2279		1.8637
H11	2.6304	3.8952	2.1108	4.6004	1.0849	4.5564	3.1005	5.6539	4.4144	1.8637

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	127.584	O1	C2	H6	109.561
O1	C3	C5	121.606	O1	C3	H7	114.469
C2	O1	C3	118.557	C2	C4	H8	119.115
C2	C4	H9	123.225	C3	C5	H10	119.941
C3	C5	H11	121.562	C4	C2	H6	122.849
C5	C3	H7	123.837	H8	C4	H9	117.648
H10	C5	H11	118.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	0.149
3	C	0.154
4	C	-0.387
5	C	-0.376
6	H	0.149
7	H	0.147
8	H	0.149
9	H	0.151
10	H	0.148
11	H	0.155

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

	x	y	z	Total
	0.351	0.673	0.282	0.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.853	-1.608	0.511
y	-1.608	-29.136	0.895
z	0.511	0.895	-31.843

Traceless
	x	y	z
x	3.636	-1.608	0.511
y	-1.608	0.212	0.895
z	0.511	0.895	-3.848

Polar
3z²-r²	-7.696
x²-y²	2.283
xy	-1.608
xz	0.511
yz	0.895

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

	x	y	z
x	10.388	0.321	0.614
y	0.321	6.213	0.284
z	0.614	0.284	3.525

<r²> (average value of r²) Å²

<r²>	131.343
(<r²>)^1/2	11.460

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

using model chemistry: B3LYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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