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/SDD

	hartrees
Energy at 0K	-231.165658
Energy at 298.15K	-231.171394
Nuclear repulsion energy	156.273787

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3177	16.71
2	A₁	3195	3071	6.35
3	A₁	3165	3042	38.46
4	A₁	1728	1662	2.72
5	A₁	1447	1391	2.91
6	A₁	1363	1310	4.36
7	A₁	1173	1127	20.26
8	A₁	831	799	1.00
9	A₁	506	486	0.04
10	A₁	219	211	0.20
11	A₂	969	932	0.00
12	A₂	923	887	0.00
13	A₂	708	681	0.00
14	A₂	113	109	0.00
15	B₁	985	947	83.74
16	B₁	928	892	194.49
17	B₁	683	657	11.10
18	B₁	93	89	3.95
19	B₂	3305	3177	6.16
20	B₂	3193	3070	0.02
21	B₂	3157	3035	10.61
22	B₂	1677	1612	444.45
23	B₂	1433	1378	33.43
24	B₂	1331	1279	4.29
25	B₂	1188	1142	441.26
26	B₂	1033	993	20.38
27	B₂	477	458	5.59

Unscaled Zero Point Vibrational Energy (zpe) 19564.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 18807.0 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 B3LYP/SDD

A	B	C
1.13383	0.08071	0.07535

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
O1	0.000	0.325
C2	1.206	-0.385
C3	-1.206	-0.385
C4	2.391	0.247
C5	-2.391	0.247
H6	1.109	-1.473
H7	-1.109	-1.473
H8	3.311	-0.328
H9	2.454	1.331
H10	-3.311	-0.328
H11	-2.454	1.331

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3997	1.3997	2.3926	2.3926	2.1125	2.1125	3.3746	2.6521	3.3746	2.6521
C2	1.3997		2.4119	1.3436	3.6524	1.0918	2.5575	2.1056	2.1220	4.5171	4.0424
C3	1.3997	2.4119		3.6524	1.3436	2.5575	1.0918	4.5171	4.0424	2.1056	2.1220
C4	2.3926	1.3436	3.6524		4.7826	2.1454	3.9000	1.0845	1.0854	5.7310	4.9651
C5	2.3926	3.6524	1.3436	4.7826		3.9000	2.1454	5.7310	4.9651	1.0845	1.0854
H6	2.1125	1.0918	2.5575	2.1454	3.9000		2.2178	2.4818	3.1096	4.5655	4.5337
H7	2.1125	2.5575	1.0918	3.9000	2.1454	2.2178		4.5655	4.5337	2.4818	3.1096
H8	3.3746	2.1056	4.5171	1.0845	5.7310	2.4818	4.5655		1.8669	6.6216	5.9988
H9	2.6521	2.1220	4.0424	1.0854	4.9651	3.1096	4.5337	1.8669		5.9988	4.9082
H10	3.3746	4.5171	2.1056	5.7310	1.0845	4.5655	2.4818	6.6216	5.9988		1.8669
H11	2.6521	4.0424	2.1220	4.9651	1.0854	4.5337	3.1096	5.9988	4.9082	1.8669

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	121.408	O1	C2	H6	115.408
O1	C3	C5	121.408	O1	C3	H7	115.408
C2	O1	C3	118.984	C2	C4	H8	119.890
C2	C4	H9	121.400	C3	C5	H10	119.890
C3	C5	H11	121.400	C4	C2	H6	123.185
C5	C3	H7	123.185	H8	C4	H9	118.710
H10	C5	H11	118.710

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.293
2	C	0.071
3	C	0.071
4	C	-0.565
5	C	-0.565
6	H	0.196
7	H	0.196
8	H	0.216
9	H	0.229
10	H	0.216
11	H	0.229

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	-1.792	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.506	0.000	0.000
y	0.000	-26.360	0.000
z	0.000	0.000	-27.100

Traceless
	x	y	z
x	-7.776	0.000	0.000
y	0.000	4.444	0.000
z	0.000	0.000	3.332

Polar
3z²-r²	6.665
x²-y²	-8.147
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	2.854	0.000	0.000
y	0.000	12.854	0.000
z	0.000	0.000	5.790

<r²> (average value of r²) Å²

<r²>	152.270
(<r²>)^1/2	12.340

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-231.165992
Energy at 298.15K	-231.171962
HF Energy	-231.165992
Nuclear repulsion energy	158.580968

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3175	14.68
2	A	3300	3172	18.57
3	A	3248	3122	8.55
4	A	3199	3075	9.72
5	A	3190	3066	2.22
6	A	3177	3054	7.86
7	A	1698	1632	118.73
8	A	1668	1603	176.42
9	A	1450	1394	5.82
10	A	1435	1379	10.98
11	A	1367	1314	48.09
12	A	1334	1282	7.13
13	A	1221	1173	295.02
14	A	1124	1081	15.18
15	A	1006	967	56.56
16	A	997	958	4.45
17	A	990	952	51.04
18	A	939	903	95.69
19	A	917	881	110.81
20	A	832	800	9.98
21	A	723	695	6.75
22	A	703	676	2.77
23	A	587	565	1.54
24	A	438	421	3.49
25	A	263	253	2.25
26	A	201	193	11.88
27	A	90	87	0.22

Unscaled Zero Point Vibrational Energy (zpe) 19698.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 18936.3 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 B3LYP/SDD

A	B	C
0.55164	0.09983	0.08715

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.053	-0.774	0.056
C2	1.320	-0.510	0.015
C3	-0.964	0.273	0.267
C4	1.917	0.689	-0.144
C5	-2.227	0.190	-0.182
H6	1.867	-1.442	0.116
H7	-0.583	1.104	0.862
H8	3.000	0.741	-0.154
H9	1.370	1.615	-0.290
H10	-2.939	0.975	0.052
H11	-2.563	-0.656	-0.772

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.3981	1.4040	2.4610	2.3908	2.0333	2.1105	3.4142	2.8014	3.3749	2.6467
C2	1.3981		2.4274	1.3483	3.6210	1.0852	2.6348	2.1016	2.1471	4.5105	3.9649
C3	1.4040	2.4274		2.9392	1.3433	3.3133	1.0899	4.0135	2.7485	2.1070	2.1220
C4	2.4610	1.3483	2.9392		4.1742	2.1467	2.7265	1.0846	1.0856	4.8682	4.7196
C5	2.3908	3.6210	1.3433	4.1742		4.4176	2.1508	5.2564	3.8704	1.0849	1.0857
H6	2.0333	1.0852	3.3133	2.1467	4.4176		3.6108	2.4741	3.1232	5.3798	4.5863
H7	2.1105	2.6348	1.0899	2.7265	2.1508	3.6108		3.7419	2.3240	2.4943	3.1127
H8	3.4142	2.1016	4.0135	1.0846	5.2564	2.4741	3.7419		1.8548	5.9473	5.7695
H9	2.8014	2.1471	2.7485	1.0856	3.8704	3.1232	2.3240	1.8548		4.3693	4.5672
H10	3.3749	4.5105	2.1070	4.8682	1.0849	5.3798	2.4943	5.9473	4.3693		1.8661
H11	2.6467	3.9649	2.1220	4.7196	1.0857	4.5863	3.1127	5.7695	4.5672	1.8661

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	127.284	O1	C2	H6	109.275
O1	C3	C5	120.951	O1	C3	H7	115.034
C2	O1	C3	120.058	C2	C4	H8	119.096
C2	C4	H9	123.443	C3	C5	H10	120.018
C3	C5	H11	121.405	C4	C2	H6	123.434
C5	C3	H7	123.909	H8	C4	H9	117.443
H10	C5	H11	118.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.292
2	C	0.014
3	C	0.034
4	C	-0.547
5	C	-0.535
6	H	0.223
7	H	0.215
8	H	0.217
9	H	0.227
10	H	0.217
11	H	0.228

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

	x	y	z	Total
	0.427	1.099	0.293	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.081	-1.962	0.621
y	-1.962	-29.305	1.122
z	0.621	1.122	-33.188

Traceless
	x	y	z
x	5.165	-1.962	0.621
y	-1.962	0.330	1.122
z	0.621	1.122	-5.495

Polar
3z²-r²	-10.990
x²-y²	3.224
xy	-1.962
xz	0.621
yz	1.122

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

	x	y	z
x	10.749	0.679	0.580
y	0.679	6.164	0.151
z	0.580	0.151	3.452

<r²> (average value of r²) Å²

<r²>	136.144
(<r²>)^1/2	11.668

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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